Mathematical Models And Methods For Ab Initio Quantum Chemistry PDF Download
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| Author | : M. Defranceschi |
| Publisher | : Springer Science & Business Media |
| Total Pages | : 247 |
| Release | : 2012-12-06 |
| Genre | : Science |
| ISBN | : 3642572375 |
Download Mathematical Models and Methods for Ab Initio Quantum Chemistry Book in PDF, ePub and Kindle
On the occasion of the fourth International Conference on Industrial and Applied Mathematics!, we decided to organize a sequence of 4 minisymposia devoted to the mathematical aspects and the numerical aspects of Quantum Chemistry. Our goal was to bring together scientists from different communities, namely mathematicians, experts at numerical analysis and computer science, chemists, just to see whether this heterogeneous set of lecturers can produce a rather homogeneous presentation of the domain to an uninitiated audience. To the best of our knowledgde, nothing of this kind had never been tempted so far. It seemed to us that it was the good time for doing it, both . because the interest of applied mathematicians into the world of computational chemistry has exponentially increased in the past few years, and because the community of chemists feels more and more concerned with the numerical issues. Indeed, in the early years of Quantum Chemistry, the pioneers (Coulson, Mac Weeny, just to quote two of them) used to solve fundamental equations modelling toy systems which could be simply numerically handled in view of their very limited size. The true difficulty arose with the need to model larger systems while possibly taking into account their interaction with their environment. Hand calculations were no longer possible, and computing science came into the picture.
| Author | : Patrick Cassam-Chenai |
| Publisher | : |
| Total Pages | : |
| Release | : 2008 |
| Genre | : |
| ISBN | : |
Download Conference on Mathematical Methods for Ab Initio Quantum Chemistry Book in PDF, ePub and Kindle
| Author | : Patrick Cassam-Chenaï |
| Publisher | : |
| Total Pages | : 229 |
| Release | : 2012 |
| Genre | : Quantum chemistry |
| ISBN | : |
Download Special Issue on Mathematical Methods for Ab Initio Quantum Chemistry Book in PDF, ePub and Kindle
| Author | : Eric Cancès |
| Publisher | : Springer Nature |
| Total Pages | : 595 |
| Release | : 2023-07-18 |
| Genre | : Mathematics |
| ISBN | : 3031223403 |
Download Density Functional Theory Book in PDF, ePub and Kindle
Density functional theory (DFT) provides the most widely used models for simulating molecules and materials based on the fundamental laws of quantum mechanics. It plays a central role in a huge spectrum of applications in chemistry, physics, and materials science.Quantum mechanics describes a system of N interacting particles in the physical 3-dimensional space by a partial differential equation in 3N spatial variables. The standard numerical methods thus incur an exponential increase of computational effort with N, a phenomenon known as the curse of dimensionality; in practice these methods already fail beyond N=2. DFT overcomes this problem by 1) reformulating the N-body problem involving functions of 3N variables in terms of the density, a function of 3 variables, 2) approximating it by a pioneering hybrid approach which keeps important ab initio contributions and re-models the remainder in a data-driven way. This book intends to be an accessible, yet state-of-art text on DFT for graduate students and researchers in applied and computational mathematics, physics, chemistry, and materials science. It introduces and reviews the main models of DFT, covering their derivation and mathematical properties, numerical treatment, and applications.
| Author | : K. P. Lawley |
| Publisher | : John Wiley & Sons |
| Total Pages | : 568 |
| Release | : 2009-09-08 |
| Genre | : Science |
| ISBN | : 0470143371 |
Download Ab Initio Methods in Quantum Chemistry, Volume 67, Part 1 Book in PDF, ePub and Kindle
The Advances in Chemical Physics series provides the chemical physics and physical chemistry fields with a forum for critical, authoritative evaluations of advances in every area of the discipline. Filled with cutting-edge research reported in a cohesive manner not found elsewhere in the literature, each volume of the Advances in Chemical Physics series serves as the perfect supplement to any advanced graduate class devoted to the study of chemical physics.
| Author | : Venera Khoromskaia |
| Publisher | : Walter de Gruyter GmbH & Co KG |
| Total Pages | : 297 |
| Release | : 2018-06-11 |
| Genre | : Mathematics |
| ISBN | : 3110391376 |
Download Tensor Numerical Methods in Quantum Chemistry Book in PDF, ePub and Kindle
The conventional numerical methods when applied to multidimensional problems suffer from the so-called "curse of dimensionality", that cannot be eliminated by using parallel architectures and high performance computing. The novel tensor numerical methods are based on a "smart" rank-structured tensor representation of the multivariate functions and operators discretized on Cartesian grids thus reducing solution of the multidimensional integral-differential equations to 1D calculations. We explain basic tensor formats and algorithms and show how the orthogonal Tucker tensor decomposition originating from chemometrics made a revolution in numerical analysis, relying on rigorous results from approximation theory. Benefits of tensor approach are demonstrated in ab-initio electronic structure calculations. Computation of the 3D convolution integrals for functions with multiple singularities is replaced by a sequence of 1D operations, thus enabling accurate MATLAB calculations on a laptop using 3D uniform tensor grids of the size up to 1015. Fast tensor-based Hartree-Fock solver, incorporating the grid-based low-rank factorization of the two-electron integrals, serves as a prerequisite for economical calculation of the excitation energies of molecules. Tensor approach suggests efficient grid-based numerical treatment of the long-range electrostatic potentials on large 3D finite lattices with defects.The novel range-separated tensor format applies to interaction potentials of multi-particle systems of general type opening the new prospects for tensor methods in scientific computing. This research monograph presenting the modern tensor techniques applied to problems in quantum chemistry may be interesting for a wide audience of students and scientists working in computational chemistry, material science and scientific computing.
| Author | : J. Tinsley Oden |
| Publisher | : John Wiley & Sons |
| Total Pages | : 348 |
| Release | : 2012-02-23 |
| Genre | : Mathematics |
| ISBN | : 1118105745 |
Download An Introduction to Mathematical Modeling Book in PDF, ePub and Kindle
A modern approach to mathematical modeling, featuring unique applications from the field of mechanics An Introduction to Mathematical Modeling: A Course in Mechanics is designed to survey the mathematical models that form the foundations of modern science and incorporates examples that illustrate how the most successful models arise from basic principles in modern and classical mathematical physics. Written by a world authority on mathematical theory and computational mechanics, the book presents an account of continuum mechanics, electromagnetic field theory, quantum mechanics, and statistical mechanics for readers with varied backgrounds in engineering, computer science, mathematics, and physics. The author streamlines a comprehensive understanding of the topic in three clearly organized sections: Nonlinear Continuum Mechanics introduces kinematics as well as force and stress in deformable bodies; mass and momentum; balance of linear and angular momentum; conservation of energy; and constitutive equations Electromagnetic Field Theory and Quantum Mechanics contains a brief account of electromagnetic wave theory and Maxwell's equations as well as an introductory account of quantum mechanics with related topics including ab initio methods and Spin and Pauli's principles Statistical Mechanics presents an introduction to statistical mechanics of systems in thermodynamic equilibrium as well as continuum mechanics, quantum mechanics, and molecular dynamics Each part of the book concludes with exercise sets that allow readers to test their understanding of the presented material. Key theorems and fundamental equations are highlighted throughout, and an extensive bibliography outlines resources for further study. Extensively class-tested to ensure an accessible presentation, An Introduction to Mathematical Modeling is an excellent book for courses on introductory mathematical modeling and statistical mechanics at the upper-undergraduate and graduate levels. The book also serves as a valuable reference for professionals working in the areas of modeling and simulation, physics, and computational engineering.
| Author | : André D. Bandrauk |
| Publisher | : American Mathematical Soc. |
| Total Pages | : 212 |
| Release | : 2007-01-01 |
| Genre | : Mathematics |
| ISBN | : 9780821870372 |
Download High-dimensional Partial Differential Equations in Science and Engineering Book in PDF, ePub and Kindle
High-dimensional spatio-temporal partial differential equations are a major challenge to scientific computing of the future. Up to now deemed prohibitive, they have recently become manageable by combining recent developments in numerical techniques, appropriate computer implementations, and the use of computers with parallel and even massively parallel architectures. This opens new perspectives in many fields of applications. Kinetic plasma physics equations, the many body Schrodinger equation, Dirac and Maxwell equations for molecular electronic structures and nuclear dynamic computations, options pricing equations in mathematical finance, as well as Fokker-Planck and fluid dynamics equations for complex fluids, are examples of equations that can now be handled. The objective of this volume is to bring together contributions by experts of international stature in that broad spectrum of areas to confront their approaches and possibly bring out common problem formulations and research directions in the numerical solutions of high-dimensional partial differential equations in various fields of science and engineering with special emphasis on chemistry and physics. Information for our distributors: Titles in this series are co-published with the Centre de Recherches Mathematiques.
| Author | : Arieh Iserles |
| Publisher | : Cambridge University Press |
| Total Pages | : 584 |
| Release | : 2005-06-30 |
| Genre | : Mathematics |
| ISBN | : 9780521858076 |
Download Acta Numerica 2005: Volume 14 Book in PDF, ePub and Kindle
A high-impact factor, prestigious annual publication containing invited surveys by subject leaders: essential reading for all practitioners and researchers.
| Author | : B. L. Hammond |
| Publisher | : World Scientific |
| Total Pages | : 320 |
| Release | : 1994 |
| Genre | : Science |
| ISBN | : 9810203217 |
Download Monte Carlo Methods in Ab Initio Quantum Chemistry Book in PDF, ePub and Kindle
This book presents the basic theory and application of the Monte Carlo method to the electronic structure of atoms and molecules. It assumes no previous knowledge of the subject, only a knowledge of molecular quantum mechanics at the first-year graduate level. A working knowledge of traditional ab initio quantum chemistry is helpful, but not essential.Some distinguishing features of this book are:
