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Modern Methods and Algorithms of Quantum Chemistry

By Grotendorst, Johannes

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Book Id: WPLBN0003760766
Format Type: PDF eBook :
File Size:
Reproduction Date: 2015

Title: Modern Methods and Algorithms of Quantum Chemistry  
Author: Grotendorst, Johannes
Language: English
Subject: Programming, Chemistry Books, Quantum Chemistry
Collections: Technical eBooks and Manuals Collection, Technical Books Center Collection
Publication Date:
Publisher: John Von Neumann Institute for Computing

Description: This book covers the following topics: Density functional theory, Ab initio molecular dynamics, Post-Hartree-Fock methods, Molecular properties, Heavy-element chemistry, Linear scaling approaches, Semiempirical and hybrid methods, Parallel programming models and tools, Numerical techniques and automatic differentiation, Industrial applications.

Table of Contents
TOC : Industrial challenges for quantum chemistry - Methods to calculate the properties of large molecules - Parallel programming models - tools and performance analysis - Basic numerical libraries for parallel systems - Tools for parallel quantum chemistry software - Ab Initio Methods for Electron - Correlation in Molecules - Gaussian geminals - Direct solvers for symmetric eigenvalue problems - Semiempirical methods - Hydrid quantum mechanics/molecular mechanics approaches - Subspace methods for sparse eigenvalue problems - Computing derivatives of computer programs - Ab initio molecular dynamics - Theory and Implementation - Relativistic electronic-structure calculations for molecules - Effective core potentials - Tensor concepts in electronic structure theory.


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