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The 32nd annual Sanibel Symposium was held March 14 to 21, 1992. The format of the symposium adopted for the past 2 years was followed again this year providing a compact 8-day schedule with an integrated program of quantum biology, quantum chemistry, and condensed matter physics. The topics of the sessions covered by these proceedings include Thirty-five Years of Progress in Electronic Structure Theory, Density Matrices and Other Revelations of 1955, Non-Born-Oppenheimer Methods, Atomic and Molecular Phenomena in Astrophysics, Photoinduced Phenomena, Reactive Molecular Collisions, Quantum Monte Carlo, Density-Functional Theory, Thin Films and Surfaces. A special session on Theoretical Inorganic Chemistry was held in memory of Arnold Karo, one of the real old-timers at Sanibel. All the articles have been subjected to the ordinary refereeing procedures of the The International Journal of Quantum Chemistry. The articles presented in the sessions on quantum biology and associated poster sessions are published in a separate volume of the The International Journal of Quantum Chemistry.... Quantum chemistry, Condensed matter theory, Symposium.

The 32nd annual Sanibel Symposium was held March 14 to 21, 1992. The format of the symposium adopted for the past 2 years was followed again this year providing a compact 8-day schedule with an integrated program of quantum biology, quantum chemistry, and condensed matter physics. The topics of the sessions covered by these proceedings include Thirty-five Years of Progress in Electronic Structure Theory, Density Matrices and Other Revelations of 1955, Non-Born-Oppenheimer Methods, Atomic and Molecular Phenomena in Astrophysics, Photoinduced Phenomena, Reactive Molecular Collisions, Quantum Monte Carlo, Density-Functional Theory, Thin Films and Surfaces. A special session on Theoretical Inorganic Chemistry was held in memory of Arnold Karo, one of the real old-timers at Sanibel. All the articles have been subjected to the ordinary refereeing procedures of the The International Journal of Quantum Chemistry. The articles presented in the sessions on quantum biology and associated poster sessions are published in a separate volume of the The International Journal of Quantum Chemistry.... Quantum chemistry, Condensed matter theory, Symposium.

Quantum mechanical methods constitute the cornerstone of computational chemistry, providing unprecedented insights into molecular behaviour and properties at the atomic scale. These methods elucidate fundamental electronic structures, energies, and properties that are critical for understanding diverse chemical systems by solving the Schrödinger equation. Among these methods, Density Functional Theory (DFT) stands out for its versatility in investigating the electronic properties of atoms, molecules, and solids, rooted in the seminal Hohenberg-Kohn theorems and Kohn-Sham equations. This review explores the expansive landscape of quantum mechanical methods in computational chemistry, highlighting their pivotal role in advancing scientific understanding and technological innovation. Many areas, including material science, catalysis, and drug development, utilise these techniques to enhance molecular structures, forecast reactions, simulate spectroscopic properties, and clarify solvation effects. Quantum chemistry can now predict even more with the help of advanced techniques like post-Hartree-Fock methods and time-dependent DFT. These techniques give us more information about how molecules move and how electrons are excited. Molecular dynamics (MD) simulations add to quantum mechanical approaches by showing how molecules move and interact with each other over time. They achieve this by linking what scientists believe should occur theoretically with actual occurrences. Adding computer programs such as Structure-Based Drug Design (SBDD) and materials modelling shows how quantum chemistry can change things, speeding up the discovery process and improving the accuracy of molecular behaviour. Spectroscopy simulations and solvation studies help us predict how to interpret experimental data and figure out how the environment affects molecules’ behaviour, and its applications thus making computational chemistry even more useful. The continual evolution of quantum chemistry software and high-performance computing frameworks democratises access to advanced computational tools, fostering collaboration and innovation in tackling complex scientific challenges. As quantum capabilities advance, the future promises even greater applications across chemistry and interdisciplinary fields, driving continual progress in materials design, drug development, and environmental sustainability.

Quantum mechanical methods constitute the cornerstone of computational chemistry, providing unprecedented insights into molecular behaviour and properties at the atomic scale. These methods elucidate fundamental electronic structures, energies, and properties that are critical for understanding diverse chemical systems by solving the Schrödinger equation. Among these methods, Density Functional Theory (DFT) stands out for its versatility in investigating the electronic properties of atoms, molecules, and solids, rooted in the seminal Hohenberg-Kohn theorems and Kohn-Sham equations. This review explores the expansive landscape of quantum mechanical methods in computational chemistry, highlighting their pivotal role in advancing scientific understanding and technological innovation. Many areas, including material science, catalysis, and drug development, utilise these techniques to enhance molecular structures, forecast reactions, simulate spectroscopic properties, and clarify solvation effects. Quantum chemistry can now predict even more with the help of advanced techniques like post-Hartree-Fock methods and time-dependent DFT. These techniques give us more information about how molecules move and how electrons are excited. Molecular dynamics (MD) simulations add to quantum mechanical approaches by showing how molecules move and interact with each other over time. They achieve this by linking what scientists believe should occur theoretically with actual occurrences. Adding computer programs such as Structure-Based Drug Design (SBDD) and materials modelling shows how quantum chemistry can change things, speeding up the discovery process and improving the accuracy of molecular behaviour. Spectroscopy simulations and solvation studies help us predict how to interpret experimental data and figure out how the environment affects molecules’ behaviour, and its applications thus making computational chemistry even more useful. The continual evolution of quantum chemistry software and high-performance computing frameworks democratises access to advanced computational tools, fostering collaboration and innovation in tackling complex scientific challenges. As quantum capabilities advance, the future promises even greater applications across chemistry and interdisciplinary fields, driving continual progress in materials design, drug development, and environmental sustainability.

Quantum mechanical methods constitute the cornerstone of computational chemistry, providing unprecedented insights into molecular behaviour and properties at the atomic scale. These methods elucidate fundamental electronic structures, energies, and properties that are critical for understanding diverse chemical systems by solving the Schrödinger equation. Among these methods, Density Functional Theory (DFT) stands out for its versatility in investigating the electronic properties of atoms, molecules, and solids, rooted in the seminal Hohenberg-Kohn theorems and Kohn-Sham equations. This review explores the expansive landscape of quantum mechanical methods in computational chemistry, highlighting their pivotal role in advancing scientific understanding and technological innovation. Many areas, including material science, catalysis, and drug development, utilise these techniques to enhance molecular structures, forecast reactions, simulate spectroscopic properties, and clarify solvation effects. Quantum chemistry can now predict even more with the help of advanced techniques like post-Hartree-Fock methods and time-dependent DFT. These techniques give us more information about how molecules move and how electrons are excited. Molecular dynamics (MD) simulations add to quantum mechanical approaches by showing how molecules move and interact with each other over time. They achieve this by linking what scientists believe should occur theoretically with actual occurrences. Adding computer programs such as Structure-Based Drug Design (SBDD) and materials modelling shows how quantum chemistry can change things, speeding up the discovery process and improving the accuracy of molecular behaviour. Spectroscopy simulations and solvation studies help us predict how to interpret experimental data and figure out how the environment affects molecules’ behaviour, and its applications thus making computational chemistry even more useful. The continual evolution of quantum chemistry software and high-performance computing frameworks democratises access to advanced computational tools, fostering collaboration and innovation in tackling complex scientific challenges. As quantum capabilities advance, the future promises even greater applications across chemistry and interdisciplinary fields, driving continual progress in materials design, drug development, and environmental sustainability.

In this paper we present the Uppsala Quantum Chemistry package (UQUANTCHEM), a new and versatile computational platform with capabilities ranging from simple Hartree-Fock calculations to state of the art First principles Extended Lagrangian Born Oppenheimer Molecular Dynamics (XL- BOMD) and diffusion quantum Monte Carlo (DMC). The UQUANTCHEM package is distributed under the general public license and can be directly downloaded from the code web-site. Together with a presentation of the different capabilities of the uquantchem code and a more technical discus- sion on how these capabilities have been implemented, a presentation of the user-friendly aspect of the package on the basis of the large number of default settings will also be presented. Furthermore, since the code has been parallelized within the framework of the message passing interface (MPI), the timing of some benchmark calculations are reported to illustrate how the code scales with the number of computational nodes for different levels of chemical theory.

The 34th annual Sanibel Symposium, organized by the faculty and staff of the Quantum Theory Project of the University of Florida, was held on February 12- 19, 1994 at the Marriott at Sawgrass Resort, Ponte Vedra Beach, Florida. More than 300 participants gathered for 8 days of lectures and informal discussions. The format of the symposium adopted for the past few years was followed again this year with a compact 8-day schedule with an integrated program of quantum biology, quantum chemistry, and condensed matter physics. The topics of the sessions covered by these proceedings include Propagator and Resolvent Theory, Perturbation Theory, Density Functional Theory for Molecules, High Performance Parallel Computing Algorithms, Weakly Bound Molecular Systems, Theoretical Inorganic Chemistry, Temporal Phenomena, Quantum Dynamics at Interphases, Energy Depositions, Non-Linear Optical Phenomena, and Novel Condensed Systems. The articles have been subjected to the ordinary refereeing procedures of the International Journal of Quantum Chemistry. (jg)

The 34th annual Sanibel Symposium, organized by the faculty and staff of the Quantum Theory Project of the University of Florida, was held on February 12- 19, 1994 at the Marriott at Sawgrass Resort, Ponte Vedra Beach, Florida. More than 300 participants gathered for 8 days of lectures and informal discussions. The format of the symposium adopted for the past few years was followed again this year with a compact 8-day schedule with an integrated program of quantum biology, quantum chemistry, and condensed matter physics. The topics of the sessions covered by these proceedings include Propagator and Resolvent Theory, Perturbation Theory, Density Functional Theory for Molecules, High Performance Parallel Computing Algorithms, Weakly Bound Molecular Systems, Theoretical Inorganic Chemistry, Temporal Phenomena, Quantum Dynamics at Interphases, Energy Depositions, Non-Linear Optical Phenomena, and Novel Condensed Systems. The articles have been subjected to the ordinary refereeing procedures of the International Journal of Quantum Chemistry. (jg)

This article is from Frontiers in Chemistry , volume 1 . Abstract None

We present here a review of the fundamental topics of Hartree-Fock theory in Quantum Chemistry. From the molecular Hamiltonian, using and discussing the Born-Oppenheimer approximation, we arrive to the Hartree and Hartree-Fock equations for the electronic problem. Special emphasis is placed in the most relevant mathematical aspects of the theoretical derivation of the final equations, as well as in the results regarding the existence and uniqueness of their solutions. All Hartree-Fock versions with different spin restrictions are systematically extracted from the general case, thus providing a unifying framework. Then, the discretization of the one-electron orbitals space is reviewed and the Roothaan-Hall formalism introduced. This leads to a exposition of the basic underlying concepts related to the construction and selection of Gaussian basis sets, focusing in algorithmic efficiency issues. Finally, we close the review with a section in which the most relevant modern developments (specially those related to the design of linear-scaling methods) are commented and linked to the issues discussed. The whole work is intentionally introductory and rather self-contained, so that it may be useful for non experts that aim to use quantum chemical methods in interdisciplinary applications. Moreover, much material that is found scattered in the literature has been put together here to facilitate comprehension and to serve as a handy reference.

The Sanibel Symposium on the Quantum Theory of Matter, embracing Quantum Chemistry, Quantum Biology and Solid-State Physics, have been held annually since their beginning in 1961. The 1996 symposium represents the 36th meeting. The Sanibel Symposia, which are uniquely influential in the field of Quantum Theory of matter, address the critical areas of research where modern quantum theoretical methods are playing key roles in the elucidation of current concepts and topics of great interest. Today the format for these symposia consists of a single eight-day meeting composed of various topical subsymposia that cover a wide range of current topics in molecular and materials sciences. This compact schedule, with no reduction in the total number of plenary and poster sessions, meets the original goals of the Sanibel Symposium, which are to stimulate the ex- change of ideas on a cross disciplinary, international level and to report on the current state-of-the-art methodology for quantum theoretical computational methods. Typically, more than 300 scientists from 30-40 different nations come to this symposium. We expect a similar sized meeting for 1996.

The 33rd annual Sanibel Symposium, organized by the faculty and staff of the Quantum Theory Project of the University of Florida, was held March 13 to 20, 1993, at the Ponce de Leon Conference Center located at the north gate of the city of St. Augustine, Florida. The topics of the sessions covered by these proceedings include Advanced Scientific Computing, Interaction of Photons and Matter, Quantum Molecular Dynamics, Electronic Structure Methods, Polymeric Systems, and Quantum Chemical Methods for Extended Systems.

The symposium followed the established format with plenary and poster sessions. This year, the schedule was shortened somewhat with a compact seven-day integrated program of quantum biology, quantum chemistry, and condensed matter physics. The topics of the sessions covered by these proceedings include Density Functional Theory (DFT) and Applications, DFT for Intermolecular Forces, Clusters and Nanostructures, Theory of Floppy Molecules, Exotic Anions, Theoretical Inorganic Chemistry, Foundations of Quantum Mechanics, Non-Linear Optics, Quantum-Classical Molecular Dynamics, and Industrial Application.