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Business Case Analysis (BCA) is regarded as a highly useful management tool. BCAs are mandatory, among other things, for formulating Product Support Strategies (PSSs) in the development of major systems. While defense managers appear to have sufficient guidance regarding BCA documentation, a comparable level of guidance regarding analytical methods is not evident. In fact, there is extant OSD guidance which leaves analytical methods as a task for the services. Accordingly, this essay addresses theoretical foundations useful for BCAs, and practical foundations for analysis in the defense arena -- with special attention to the choice of contractor vs. organic support in the formulation of PSSs. The report concludes with a proposed partnership involving the Navy and the defense academic and analytical communities. It also offers words of advice based on current state-of-the-art for Program Managers doing BCAs assessing contractor support vs. organic support.

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Accurate description of materials requires the most advanced atomic-scale techniques from both experimental and theoretical areas. In spite of the vast number of available techniques, however, the experimental study of the atomic-scale properties and phenomena even in simple solids is rather difficult. In steels the challenges become more complex due to the interplay between the structural, chemical and magnetic effects. On the other hand, advanced computational methods based on density functional theory ensure a proper platform for studying the fundamental properties of steel materials from first-principles. In 1980’s the first-principles description of the thermodynamic properties of elemental iron was still on the borderline of atomistic simulations. Today the numerous application- oriented activities at the industrial and academic sectors are paired by a rapidly increasing scientific interest. This is reflected by the number of publications on ab initio steel research, which has increased from null to about one thousand within the last two decades. Our research group has a well established position in developing and applying computational codes for steel related applications. Using our ab initio tools, we have presented an insight to the electronic and magnetic structure, and micromechanical properties of austenite and ferrite stainless steel alloys. In the present contribution, we review the most important developments within the ab initio quantum mechanics aided steel design with special emphasis on the role of magnetism on the fundamental properties of alloy steels.

We present a first-principles scheme for the computation of the magnetoelectric response of magnetic insulators. The method focuses on the lattice-mediated part of the magnetic response to an electric field, which we argue can be expected to be the dominant contribution in materials displaying a strong magnetoelectric coupling. We apply our method to Cr2O3, a relatively simple and experimentally well studied magnetoelectric compound.

We investigate the microscopic model for the frustrated layered antiferromagnets Cs2CuCl4 and Cs2CuBr4 by performing ab initio density functional theory (DFT) calculations and with the help of the tight-binding method. The combination of both methods provide the relevant interaction paths in these materials, and we estimate the corresponding exchange constants. We find for Cs2CuCl4 that the calculated ratio of the strongest in-plane exchange constants J'/J between the spin-1/2 Cu ions agrees well with neutron scattering experiments. The microscopic model based on the derived exchange constants is tested by comparing the magnetic susceptibilities obtained from exact diagonalization with experimental data. The electronic structure differences between Cs2CuCl4 and Cs2CuBr4 are also analyzed.

Freedom is one of the most contested ideas in American politics. It has been claimed by the Tea Party and Ronald Reagan -- and by FDR and Martin Luther King. But what does "freedom" really mean, and what is the right balance between protecting individual rights and promoting the common good? For example, is the health reform debate about freedom from worry about coverage or freedom to not buy insurance? Is freedom best advanced by limited government and an unregulated market? Or by a robust public sector that checks corporate power and ensures that all Americans have a decent standard of living? And just because Americans embrace freedom at home, does that mean we should try to spread freedom abroad -- for example, in Libya?

Freedom is one of the most contested ideas in American politics. It has been claimed by the Tea Party and Ronald Reagan -- and by FDR and Martin Luther King. But what does "freedom" really mean, and what is the right balance between protecting individual rights and promoting the common good? For example, is the health reform debate about freedom from worry about coverage or freedom to not buy insurance? Is freedom best advanced by limited government and an unregulated market? Or by a robust public sector that checks corporate power and ensures that all Americans have a decent standard of living? And just because Americans embrace freedom at home, does that mean we should try to spread freedom abroad -- for example, in Libya?

Episode #58 with Henry and Dylan-Today they're talking about Nick Kokonas, an American restaurant executive and author.Dishin' out Smart Nonsense about:Nick Kokonas: How he succeeded by challenging the normsHow to make your business thrive amidst COVIDThe power of \"I don't know\" and \"So we have to\"Watch on YouTube & SubscribeLinksNick Kokonas - How to Apply World-Class Creativity to Business, Art, and Life | The Tim Ferriss ShowNick Kokonas on Resurrecting Restaurants, Skin in the Game, and Investing | The Tim Ferriss ShowAlinea by Grant AchatzThe Aviary Cocktail Book by Grant AchatzThe Innovation Stack by Jim McKelveyFreakonomics by Stephen J. Dubner and Steven LevittKitchen Confidential by Anthony BourdainFooled by Randomness by Nassim TalebSurely You're Joking, Mr. Feynman! by Richard FeynmanAntifragile by Nassim Nicholas TalebThe Magic of Thinking Big by David J. SchwartzHow to Become TripAdvisor's #1 Fake Restaurant | VICEJocko Podcast | YouTubeWait But Why | Tim UrbanHow I Built This with Guy Raz | NPRTockOpenTableHere's the full Show Notes.Watch on YouTube & SubscribeWatch Henry's last YouTube video.P.S. Toss us a 5-star review :)

Crystalline structures, zone-center phonon modes, and the related dielectric response of the three low-pressure phases of HfO2 have been investigated in density-functional theory using ultrasoft pseudopotentials and a plane-wave basis. The structures of low-pressure HfO2 polymorphs are carefully studied with both the local-density approximation (LDA) and the generalized gradient approximation (GGA). The fully relaxed structures obtained with either exchange-correlation scheme agree reasonably well with experiment, although LDA yields better overall agreement. After calculating the Born effective charge tensors and the force-constant matrices by finite-difference methods, the lattice dielectric susceptibility tensors for the three HfO2 phases are computed by decomposing the tensors into the contributions from individual infrared-active phonon modes.

Theory of interest, simple and compound, derived from first principles, and applied to annuities of all descriptions. ... With an illustration of the widows scheme in the Church of Scotland. By the Reverend Mr. David Wilkie, ... 1794.. Digitized from IA40316203-25 . Previous issue: bim_eighteenth-century_kalendarium-universale-_whitmill-benjamin-the-_1748 . Next issue: bim_eighteenth-century_to-the-nobility-and-gent_webley-henry_1776 .

Proof of Concept for seeking collaboration to derive the speed of light 𝑐, an be derived from first principles using only directly measurable quantities, without assuming its value anywhere in the calculation chain. The methodology involves accelerating electrons in a High Voltage Electron Microscope (HVEM) across a wide energy range, measuring their velocity using an integrated time-of-flight (TOF) system, and comparing the de Broglie wavelength inferred from relativistic momentum to the wavelength derived from Bragg diffraction patterns in a gold target. The goal is to assess whether these independently obtained wavelengths agree across the relativistic regime, thereby enabling an empirical derivation of 𝑐.

We derive from first principles (without resorting to the replica trick) a density functional theory for fluids in quenched disordered matrices (QA-DFT). We show that the disorder-averaged free energy of the fluid is a functional of the average density profile of the fluid as well as the pair correlation of the fluid and matrix particles. For practical reasons it is preferable to use another functional: the disorder-averaged free energy plus the fluid-matrix interaction energy, which, for fixed fluid-matrix interaction potential, is a functional only of the average density profile of the fluid. When the matrix is created as a quenched configuration of another fluid, the functional can be regarded as depending on the density profile of the matrix fluid as well. In this situation, the replica-Ornstein-Zernike equations which do not contain the blocking parts of the correlations can be obtained as functional identities in this formalism, provided the second derivative of this functional is interpreted as the connected part of the direct correlation function. The blocking correlations are totally absent from QA-DFT, but nevertheless the thermodynamics can be entirely obtained from the functional. We apply the formalism to obtain the exact functional for an ideal fluid in an arbitrary matrix, and discuss possible approximations for non-ideal fluids.

Two-dimensional (2D) materials may have potential applications in thermoelectric devices. In this work, we systematically investigate the thermoelectric properties of orthorhombic group IV-VI monolayers $\mathrm{AB}$ (A=Ge and Sn; B=S and Se) by the first-principles calculations and semiclassical Boltzmann transport theory. The spin-orbit coupling (SOC) is included to investigate their electronic transport, which produces observable effects on power factor, especially for n-type doping. According to calculated $ZT$, the four monolayers exhibit diverse anisotropic thermoelectric properties, although they have similar hinge-like crystal structure. The GeS along zigzag and armchair directions shows the strongest anisotropy, while SnS and SnSe show mostly isotropic efficiency of thermoelectric conversion, which can be understood by the strength of anisotropy of their respective power factor, electronic and lattice thermal conductivities. Calculated results show that $ZT$ for different carriers of n- and p-type has little difference for GeS, SnS and SnSe. It is found that GeSe, SnS and SnSe show better thermoelectric performance compared to GeS in n-type doping, and SnS and SnSe exhibit higher efficiency of thermoelectric conversion in p-type doping. Compared to a lot of 2D materials, orthorhombic group IV-VI monolayers $\mathrm{AB}$ (A=Ge and Sn; B=S and Se) may possess better thermoelectric performance due to higher power factor and lower thermal conductivity. Our work would be beneficial to further experimental study.

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The electronic structure and thermoelectric properties of SnSe are studied by first-principles methods. The inclusion of van der Waals dispersive corrections improves the agreement of structural parameters with experiments. The bands structure and projected density of states justify the macroscopic anisotropy exhibited by this system. An original methodology is used to estimate the chemical potential and the relaxation time for the electrical and thermal conductivities. Following this methodology, the Seebeck coefficient and thermal conductivity for single crystals and polycrystals are described in good agreement with experimental data. As for the electrical conductivity, values calculated with a temperature-dependent relaxation time compare well with available measurements, especially for single crystals, polycrystals are better described by a constant relaxation time. Finally, the figure of merit of SnSe single crystals and polycrystals is calculated. It is found to exhibit a maximum for some "ideal" carrier concentration, and might be noticeably enhanced by using carrier concentrations higher than the experimental ones. From these findings, possible strategies to increase the figure of merit in practise are suggested.

Nuclear magnetic resonance (NMR) has been widely used in the graphene oxide (GO) structure study. However, the detailed relationship between its spectroscopic features and the GO structural configuration has remained elusive. Based on first principles $^{13}$C chemical shift calculations using the gauge including projector augmented waves (GIPAW) method, we provide a spectrum-structure connection. Chemical shift of carbon is found to be very sensitive to atomic environment, even with an identical oxidation group. Factors determining the chemical shifts for epoxy and hydroxy groups have been discussed. GO structures previously reported in the literature have been checked from the NMR point of view. The energetically favorable hydroxy chain structure is not expected to be widely existed in real GO samples according to our NMR simulations. The epoxy pair we proposed previously is also supported by chemical shift calculations.

The simulations of field-evaporation processes for silicon atoms on various Si(001) surfaces are implemented using the first-principles calculations based on the real-space finite-difference method. We find that the atoms which locate on atomically flat Si(001) surfaces and at step edges are easily removed by applying external electric field, and the threshold value of the external electric field for evaporation of atoms on atomically flat Si(001) surfaces, which is predicted between 3.0 and 3.5 V/\AA, is in agreement with the experimental data of 3.8 V/\AA. In this situation, the local field around an evaporating atom does not play a crucial role. This result is instead interpreted in terms of the bond strength between an evaporating atom and surface.

We study the Fe/W(110) monolayer system through a combination of first principles calculations and atomistic spin dynamics simulations. We focus on the dispersion of the spin waves parallel to the [001] direction. Our results compare favorably with the experimental data of Prokop et al. [Phys. Rev. Lett. 102, 177206], and correctly capture a drastic softening of the magnon spectrum, with respect to bulk bcc Fe. The suggested shortcoming of the itinerant electron model, in particular that given by density functional theory, is refuted. We also demonstrate that finite temperature effects are significant, and that atomistic spin dynamics simulations represent a powerful tool with which to include these.

An efficient first principles method was developed to calculate spin transfer torques in layered system with noncollinear magnetization. The complete scattering wave function is determined by matching the wave function in the scattering region with the Bloch states in the leads. The spin transfer torques are obtained with aid of the scattering wave function. We applied our method to the ferromagnetic spin valve and found that the material (Co, Ni and Ni80Fe20) dependence of the spin transfer torques could be well understood by the Fermi surface. Ni has much longer spin injection penetration length than Co. Interfacial disorder is also considered. It is found that the spin transfer torques could be enhanced by the interfacial disorder in some system.

Rep. Adam Kinzinger (R-IL) spoke at the "Principles First" Summit, a gathering in Washington, DC of Republicans who oppose former President Donald Trump. He talked about Russia's invasion of Ukraine as a possible watershed moment in the Republican Party and American politics. He also discussed the issues he believes are most pressing in the country as well as the legacy of January 6, 2021. Sponsor: Principles First

The availability of relatively inexpensive and powerful computing technology has profoundly changed the way in which modern scientific research is conducted in numerous fields. At a rather trivial but highly relevant practical level, the rapid increase in computer power has considerably sped up the pace of theoretical schemes and approaches for simulating bulk material at the atomic level. The results of the simulations have been invaluable in the guidance of experiments and for providing insight into system behavior, particularly under extreme conditions of temperature and pressure. In this respect, a major role has been played by molecular dynamics (MD), which since the pioneering efforts of the 1960s [1, 2] has developed into a mature and active discipline that has been used as a means of simulating and understanding the properties of real systems. More recently, major progress has been achieved in the development of ab initio or first principles MD, in which the potential energy and interatomic forces are derived from accurate quantum mechanical electronic structure calculations that are performed as the simulation proceeds [3-5]. This has greatly improved the predictive power of the simulation and opens the way for the reliable simulation of processes in which chemical bonds are formed and broken. The formation and breaking of chemical bonds is simulated with great difficulty in MD based on classical mechanics and empirically derived reactive potentials [6-9].

The mechanisms underlying coherent and thermally activated singlet exciton fission in pi-stacked acene crystals are clarified based on quantum dynamics simulations parameterized against a highly correlated description of the electronic excitations and their couplings to intramolecular and intermolecular vibrations. In TIPS-pentacene crystals, the relative longitudinal shift of the molecular backbones yields large electronic couplings of the triplet exciton pair with both the singlet exciton and charge transfer (CT) states. CT-mediated superexchange and direct pathways are found to contribute synergetically to the ultrafast (100fs) singlet fission process driven by vibronic coherences. By contrast, the electronic couplings for singlet fission strictly vanish at the equilibrium pi-stacking of rubrene that exhibits C2h symmetry. In this case, the process is incoherent and driven by excitations of symmetry-breaking intermolecular vibrations, rationalizing the experimentally observed temperature dependence.

This article is from Sensors (Basel, Switzerland) , volume 14 . Abstract Micro-cantilever sensors are widely used to detect biomolecules, chemical gases, and ionic species. However, the theoretical descriptions and predictive modeling of these devices are not well developed, and lag behind advances in fabrication and applications. In this paper, we present a novel multiscale simulation framework for nanomechanical sensors. This framework, combining density functional theory (DFT) calculations and finite element method (FEM) analysis, is capable of analyzing molecular adsorption-induced deformation and stress fields in the sensors from the molecular scale to the device scale. Adsorption of alkanethiolate self-assembled monolayer (SAM) on the Au(111) surface of the micro-cantilever sensor is studied in detail to demonstrate the applicability of this framework. DFT calculations are employed to investigate the molecular adsorption-induced surface stress upon the gold surface. The 3D shell elements with initial stresses obtained from the DFT calculations serve as SAM domains in the adsorption layer, while FEM is employed to analyze the deformation and stress of the sensor devices. We find that the micro-cantilever tip deflection has a linear relationship with the coverage of the SAM domains. With full coverage, the tip deflection decreases as the molecular chain length increases. The multiscale simulation framework provides a quantitative analysis of the displacement and stress fields, and can be used to predict the response of nanomechanical sensors subjected to complex molecular adsorption.

We show carriers dynamics on bulk Silicon in the sub pico-second time scale. The results are obtained from a first-principles implementation of the the Kadanoff-Baym equations within the generalized Baym-Kadanoff ansatz and the complete collision approximation. The resulting scattering term is similar to the scattering described within the semi-classical Boltzmann equation.

We report the results of the first-principles calculation on the intermediate compounds of LiBH$_4$. The stability of LiB$_3$H$_8$ and Li$_2$B$_n$H$_n (n=5-12)$ has been examined with the ultrasoft pseudopotential method based on the density functional theory. Theoretical prediction has suggested that monoclinic Li$_2$B$_{12}$H$_{12}$ is the most stable among the candidate materials. We propose the following hydriding/dehydriding process of LiBH$_4$ via this intermediate compound : LiBH$_4 \leftrightarrow {1/12}$Li$_{2}$B$_{12}$H$_{12} + {5/6}$ LiH $+ {13/12}$H$_2 \leftrightarrow $LiH $+$ B $+ {3/2} $H$_2$. The hydrogen content and enthalpy of the first reaction are estimated to be 10 mass% and 56 kJ/mol H$_2$, respectively, and those of the second reaction are 4 mass% and 125 kJ/mol H$_2$. They are in good agreement with experimental results of the thermal desorption spectra of LiBH$_4$. Our calculation has predicted that the bending modes for the $\Gamma$-phonon frequencies of monoclinic Li$_2$B$_{12}$H$_{12}$ are lower than that of LiBH$_4$, while stretching modes are higher. These results are very useful for the experimental search and identification of possible intermediate compounds.

The MnAs compound shows a first-order transition at T$_C\approx42$ C, and a second-order transition at T$_t\approx120$ C. The first-order transition, with structural (hexagonal-orthorhombic), magnetic (FM-PM) and electrical conductivity changes, is associated to magnetocaloric, magnetoelastic, and magnetoresistance effects. We report a study in a large temperature range from $-196$ up to $140$ C, using the $\gamma-\gamma$ perturbed angular correlations method with the radioactive probe $^{77}$Br$\rightarrow^{77}$Se, produced at the ISOLDE-CERN facility. The electric field gradients and magnetic hyperfine fields are determined across the first- and second-order phase transitions encompassing the pure and mixed phase regimes in cooling and heating cycles. The temperature irreversibility of the 1st order phase transition is seen locally, at the nanoscopic scale sensitivity of the hyperfine field, by its hysteresis, detailing and complementing information obtained with macroscopic measurements (magnetization and X-ray powder diffraction). To interpret the results, hyperfine parameters were obtained with first-principles spin-polarized density functional calculations using the generalized gradient approximation with the full potential (L)APW+lo method (\textsc{Wien2k} code) by considering the Se probe at both Mn and As sites. A clear assignment of the probe location at the As site is made and complemented with the calculated densities of states and local magnetic moments. We model electronic and magnetic properties of the chemically similar MnSb and MnBi compounds, complementing previous calculations.

A method for the calculation of the temperature dependence of dielectric and piezoelectric responses, based on the use of a first-principles effective Hamiltonian, is described. Results are presented for the ferroelectric perovskite PbTiO3. While the method includes only the soft-mode contributions to the responses, it is argued to give a good description of the divergences or near-divergences of the response functions near the cubic-tetragonal transition. The expression of the response functions in terms of correlation functions is used to provide a real-space interpretation of the responses which clearly distinguishes between PbTiO3 and the related materials BaTiO3 and KNbO3.

Even though graphene is a low energy system consisting of the two dimensional honeycomb lattice of carbon atoms, its quasi-particle excitations are fully described by the 2+1 dimensional relativistic Dirac equation. In this paper we show that while the spin-orbit interaction in graphene is of the order of $4 meV$, it opens up a gap of the order of $10^{-3} meV$ at the Dirac points. We present the first principle calculation of the spin-orbit gap, and explain the behavior in terms of a simple tight-binding model. Our result also shows that the recently predicted quantum spin Hall effect in graphene can only occur at unrealistically low temperature.

We present first-principles calculations of the coupling of quasiparticles to spin fluctuations in iron selenide and discuss which types of superconducting instabilities this coupling gives rise to. We find that strong antiferromagnetic stripe-phase spin fluctuations lead to large coupling constants for superconducting gaps with $s_\pm$-symmetry, but these coupling constants are significantly reduced by other spin fluctuations with small wave vectors. An accurate description of this competition and an inclusion of band structure and Stoner parameter renormalization effects lead to a value of the coupling constant for an $s_\pm$-symmetric gap which can produce a superconducting transition temperature consistent with experimental measurements.

We present first-principles calculations of the coupling of quasiparticles to spin fluctuations in iron selenide and discuss which types of superconducting instabilities this coupling gives rise to. We find that strong antiferromagnetic stripe-phase spin fluctuations lead to large coupling constants for superconducting gaps with $s_\pm$-symmetry, but these coupling constants are significantly reduced by other spin fluctuations with small wave vectors. An accurate description of this competition and an inclusion of band structure and Stoner parameter renormalization effects lead to a value of the coupling constant for an $s_\pm$-symmetric gap which can produce a superconducting transition temperature consistent with experimental measurements.

Book digitized by Google from the library of Oxford University and uploaded to the Internet Archive by user tpb.

Book digitized by Google from the library of Oxford University and uploaded to the Internet Archive by user tpb.

https://discord.gg/StE3xzn Please consider supporting this channel: https://www.patreon.com/AustralianRealist Source: https://www.youtube.com/watch?v=M5Zfr4ISDBs Uploader: AustralianRealist

vi, 7-192 p. ; 19 cm

vi, 7-192 p. ; 19 cm

Despite their structural similarities, SrBi$_2$Ta$_2$O$_9$ (SBT) and SrBi$_2$Nb$_2$O$_9$ (SBN) undergo a different sequence of phase transitions. The phase diagram of SBT as a function of the temperature includes an intermediate phase between the high-temperature phase and the ferroelectric ground state, while in the Niobium compound the intermediate phase is suppressed and a single transition between the high- and low temperature structures is observed. We present \emph{ab initio} calculations that reveal the relevance of a trilinear coupling between three symmetry-adapted modes to stabilize the ground sate in both compounds, being this coupling much stronger in SBN. Within the framework of the phenomenological Landau theory, it is shown that by solely increasing the strength of the trilinear coupling the topology of the phase diagram of SBT can change up to suppress the intermediate phase. Monte Carlo simulations on an idealized $\phi^4$ Hamiltonian confirm that the trilinear coupling is the key parameter that determines the sequence of phase transitions and that for higher dimensionality of the order parameters the stability region of the intermediate phase is narrower.

9

The nonlinear magneto-optical Kerr-effect (NOLIMOKE) is determined for freestanding Fe monolayers with several in-plane structures from first principles. Based on the theory of nonlinear magneto-optics by H\"ubner and Bennemann [Phys. Rev. B, {\bf 40}, 5973 (1989)] we calculate the nonlinear susceptibilities of the monolayers using the ab initio FLAPW-method WIEN95 with the additional implementation of spin-orbit coupling and the calculation of the dipole transition matrix elements appropriate for freestanding monolayers. We present results for the spectral dependence of the nonlinear susceptibility tensor elements and the resulting intensities and Kerr angles. Special emphasize is put on the effects of structural changes such as the variation of the lattice constant and different surface orientations. The influence of spin-orbit coupling on the tensor elements for different magnetization directions is presented as well as the azimuthal dependence of the intensities generated by several low index surfaces, showing the pronounced sensitivity of second harmonic generation to lateral structural changes as well as magnetic properties even in the monolayer range.

Book Source: Digital Library of India Item 2015.180440 dc.contributor.author: Stephen, Henry dc.date.accessioned: 2015-07-07T13:32:16Z dc.date.available: 2015-07-07T13:32:16Z dc.date.digitalpublicationdate: 2006-08-05 dc.date.citation: 1903 dc.identifier.barcode: 4990010103824 dc.identifier.origpath: /rawdataupload/upload/0103/826 dc.identifier.copyno: 1 dc.identifier.uri: http://www.new.dli.ernet.in/handle/2015/180440 dc.description.scanningcentre: C-DAK, Kolkata dc.description.main: 1 dc.description.tagged: 0 dc.description.totalpages: 302 dc.format.mimetype: application/pdf dc.language.iso: English dc.publisher.digitalrepublisher: Digital Library Of India dc.publisher: Gupta, Mukherjee And Co., Kolkata dc.rights: In Public Domain dc.source.library: Ramkrishna Mission Institute Of Culture, Golpark dc.subject.classification: Philosophy. Psychology dc.subject.classification: Moral Philosophy. Ethics dc.subject.classification: Moral Science dc.subject.keywords: Ethics - Psychology dc.subject.keywords: Morality dc.subject.keywords: Virtue dc.subject.keywords: Ethical Judgement dc.title: First Principles Of Moral Science

The long term benefits of play in early childhood development are emphasized. The current focus on academics and teaching children to ready at an early age may be detrimental to children's long term ability if early failure is the result. Recent research confirms that early cognitive development is inextricably linked with physical, emotional, and social development. All grow out of early relationships with family and care-givers. Relationships with parents are of primary importance. Nine principles for early learning are provided, along with five guidelines for early childhood education policy.

A new two-dimensional (2D) material, borophene (2D boron sheet), has been grown successfully recently on single crystal Ag substrates by two parallel experiments [Mannix \textit{et al., Science}, 2015, \textbf{350}, 1513] [Feng \textit{et al., Nature Chemistry}, 2016, \textbf{advance online publication}]. Three main structures have been proposed ($\beta_{12}$, $\chi_3$ and striped borophene). However, the stability of three structures is still in debate. Using first principles calculations, we examine the dynamical, thermodynamical and mechanical stability of $\beta_{12}$, $\chi_3$ and striped borophene. Free-standing $\beta_{12}$ and $\chi_3$ borophene is dynamically, thermodynamically, and mechanically stable, while striped borophene is dynamically and thermodynamically unstable due to high stiffness along $a$ direction. The origin of high stiffness and high instability in striped borophene along $a$ direction can both be attributed to strong directional bonding. This work provides a benchmark for examining the relative stability of different structures of borophene.

We study the electrical properties of Pt/LaAlO3/SrTiO3 capacitors under the action of an external bias potential, using first-principles simulations performed at constrained electric displacement field. A complete set of band diagrams, together with the relevant electrical characteristics (capacitance and built-in fields), are determined as a function of LaAlO3 thickness and the applied potential.We find that the internal field in LaAlO3 monotonically decreases with increasing thickness; hence, the occurrence of spontaneous Zener tunneling is ruled out in this system.We discuss the implications of our results in the light of recent experimental observations on biased LaAlO3/SrTiO3 junctions involving metallic top electrodes.

Luminescence in Eu$^{2+}$ activated materials corresponds to a transition from an excited state where the lowest Eu 5$d$ level is filled with one electron (often called the (Eu$^{2+}$)$^*$ state) to the ground state with half-filled 4$f$ shell with seven electrons of the same spin. We have performed theoretical calculations based on Density Functional Theory to determine the ground state band structure of Eu-doped materials as well as study the (Eu$^{2+}$)$^*$ excited state. Calculations were performed on Eu doped materials, experimentally known to be either scintillators or non-scintillators, in order to relate theoretically calculable parameters to experimentally observed properties. Applying criteria previously developed for Ce-doped systems (A.Canning, A. Chaudhry, R. Boutchko and N. Gr\o{}nbech-Jensen, Phys. Rev. B Vol.83, 125115 (2011)) to new Eu-doped materials we developed a list of candidate materials for new bright Eu activated scintillators. Ba$_2$CsBr$_5$:Eu is an example of a new bright scintillator from our candidate list that has been synthesized in microcrystalline powder form. As discussed in our previous paper on Ce-doped materials this approach was designed as a systematic high-throughput method to aid in the discovery of new bright scintillator materials by prioritization and down-selection on the large number of potential new materials.

The variational stochastic self-consistent harmonic approximation is combined with the calculation of third-order anharmonic coefficients within density-functional perturbation theory and the "$2n+1$" theorem to calculate anharmonic properties of crystals. It is demonstrated that in the perturbative limit the combination of these two methods yields the perturbative phonon linewidth and frequency shift in a very efficient way, avoiding the explicit calculation of fourth-order anharmonic coefficients. Moreover, it also allows calculating phonon lifetimes and inelastic neutron scattering spectra in solids where the harmonic approximation breaks down and a non-perturbative approach is required to deal with anharmonicity. To validate our approach, we calculate the anharmonic phonon linewidth in the strongly anharmonic palladium hydrides. We show that due to the large anharmonicity of hydrogen optical modes the inelastic neutron scattering spectra are not characterized by a Lorentzian line-shape, but by a complex structure including satellite peaks.

In this paper a multi-band envelope-function Hamiltonian for lattice-matched semiconductor heterostructures is derived from first-principles norm-conserving pseudopotentials. The theory is applicable to isovalent or heterovalent heterostructures with macroscopically neutral interfaces and no spontaneous bulk polarization. The key assumption -- proved in earlier numerical studies -- is that the heterostructure can be treated as a weak perturbation with respect to some periodic reference crystal, with the nonlinear response small in comparison to the linear response. Quadratic response theory is then used in conjunction with k.p perturbation theory to develop a multi-band effective-mass Hamiltonian (for slowly varying envelope functions) in which all interface band-mixing effects are determined by the linear response. To within terms of the same order as the position dependence of the effective mass, the quadratic response contributes only a bulk band offset term and an interface dipole term, both of which are diagonal in the effective-mass Hamiltonian. Long-range multipole Coulomb fields arise in quantum wires or dots, but have no qualitative effect in two-dimensional systems beyond a dipole contribution to the band offsets.

The phonon spectrum of cubic BaThO$_3$ with the perovskite structure is calculated from first principles within the density functional theory. The analysis of unstable modes in the phonon spectrum enables to determine the symmetry of all possible distorted phases, calculate their energies, and show that the ground-state structure of barium thorate is $Pbnm$. For this structure, the static and optical dielectric constants, elastic moduli, heat capacity, Raman spectra, and the energy band gap in the LDA and $GW$ approximations are calculated. The possibility of the structural phase transitions in BaThO$_3$ is also discussed.

A detailed examination of the energy landscape, density of states and magnetic moment of tetragonally distorted ferromagnetic Ni_2MnGa was performed using first-principles local-spin-density (LSD) pseudopotential calculations, varying V as well as c/a. The energy of tetragonal Ni_2MnGa is found to be nearly constant for values of c/a over a wide range, with shallow minima near c/a = 1 and 1.08 in addition to that near 1.2. This flat energy surface is consistent with the wide range of observed values of c/a. It also explains the observation of pseudomorphic growth of Ni_2MnGa on GaAs, despite a nominal 3% lattice mismatch. The related materials Ni_2MnAl, Ni_2MnIn and ferromagnetic NiMn were examined for similar behavior, but all are seen to have a single well-defined minimum at c/a near 1, consistent with available experimental information. For NiMn, the ground state antiferromagnetic ordering and structural parameters are correctly predicted within the LSD approach.

We present a new ab initio method for calculating effective onsite Coulomb interactions of itinerant and strongly correlated electron systems. The method is based on constrained local density functional theory formulated in terms of maximally localized Wannier functions. This scheme can be implemented with any basis, and thus allows us to perform the constrained calculation with plane-wave-based electronic-structure codes. We apply the developed method to the evaluation of the onsite interaction of 3d transition-matal series. The results are discussed using a heuristic formula for screened Coulomb interactions.

The early Church, the Church of the First Century, moved with power, the likes of which has rarely, if ever been witnessed since. If the Church today is to see that same power of God in operation, it needs to employ the same principles, the same Word of God that the early Church did, of which there were seven major principles.

The federal government spends an estimated $273 million annually on financial literacy1 and education programs and activities across 23 federal agencies and entities. These programs are designed to educate Americans about a wide array of financial literacy and education topics. However, in 2012, the Government Accountability Office (GAO) issued a report (GAO Report) that found that federal financial literacy efforts lacked meaningful coordination with multiple programs with similar goals and activities. Furthermore, very few federal agencies appear to monitor the effectiveness of their programs and only a handful of these programs have been formally assessed or evaluated for impact. The Department of the Treasury (Treasury) prepared this report, in part in response to the June 2018 plan by the Office of Management and Budget (OMB) to reform and reorganize the executive branch entitled "Delivering Government Solutions in the 21st Century" (OMB report). The OMB report included a proposal requesting that Treasury develop recommendations for consolidating and streamlining federal financial literacy and education activities (OMB Proposal). The OMB Proposal was part of a comprehensive plan for reorganizing the executive branch set forth by President Donald J. Trump in Executive Order 13781 on March 13, 2017. The President's Executive Order outlined his vision for improving the "efficiency, effectiveness, and accountability of the executive branch" by directing the Director of the OMB to "propose a plan to reorganize governmental functions and eliminate unnecessary agencies… components of agencies, and agency programs." The recommendations in this report are also in response to the GAO Report, which recommended that Treasury identify options to consolidate federal financial literacy efforts and address an appropriate allocation of resources among programs and agencies. Concurrently with the OMB report, Secretary Mnuchin asked the Treasurer of the United States to review the work of the the Financial Literacy and Education Commission (FLEC)--established by law in 2003 to coordinate the federal government's financial literacy efforts. Additionally, the Treasury was asked to make recommendations for aligning the FLEC's mission and activities with the core principles set forth by the President in Executive Order 13772, including to "empower Americans to make independent financial decisions and informed choices in the marketplace, save for retirement, and build individual wealth" (First Core Principle). This report provides Treasury's proposed recommendations to better align the FLEC's work with the President's core principles while streamlining and strengthening the federal investments in this area.