Progress in Physical Chemistry Volume 3: Modern and Universal First-principles Methods for Many-electron Systems in Chemistry and Physics

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Progress in Physical Chemistry Volume 3

Modern and Universal First-principles Methods for Many-electron Systems in Chemistry and Physics

Edited by: Franz Michael Dolg

Language: English

Published/Copyright: 2010

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About this book

Progress in Physical Chemistry is a collection of recent »Review Articles« published in the »Zeitschrift für Physikalische Chemie«. The third volume of the series "Progress in Physical Chemistry" comprises 27 articles, most of them with review character, written by the members of the Priority Program (SPP) 1145 of the German Research Foundation (DFG).

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Chemistry Physical Chemistry

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Front Matter
I

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A Critical Evaluation of the Dynamical Thresholding Algorithm in Coupled Cluster Calculations
3
Alexander A. Auer

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An Additive Long-range Potential to Correct for the Charge-transfer Failure of Time-dependent Density Functional Theory
21
Andreas Dreuw, Jrgen Pltner, Michael Wormit, Martin Head-Gordon and Anthony Dean Dutoi

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Density-Functional Theory with Orbital-Dependent Functionals: Exact-exchange Kohn-Sham and Density-Functional Response Methods
35
Andreas Grling, Andrey Ipatov, Andreas W. Gtz and Andreas Heelmann

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Electron Structure Quantum Monte Carlo
53
Arne Lüchow, René Petz and Annett Schwarz

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First-Principles Calculation of Electronic Excitations in Solids with SPEX
67
Arno Schindlmayr, Christoph Friedrich, Ersoy Şşloğlu and Stefan Blügel

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Development of a Wavefunction-based Ab Initio Method for Metals Applying the Method of Increments
79
Elena Voloshina and Beate Paulus

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Recent Advances in Explicitly Correlated Coupled-Cluster Response Theory for Excited States and Optical Properties
93
Jun Yang and Christof Hättig

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A Linear-Scaling MP2 Method for Large Molecules by Rigorous Integral-Screening Criteria
107
Bernd Doser, Jan Zienau, Lucien Clin, Daniel S. Lambrecht and Christian Ochsenfeld

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A Quasirelativistic Two-component Density Functional and Hartree-Fock Program
123
Christoph van Wüllen

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Self-interaction Free Relativistic Spin-density Functional Theory
137
D. Ködderitzsch, H. Ebert, E. Engel and H. Akai

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Second Order Local Mller-Plesset Perturbation Theory for Periodic Systems: the CRYSCOR Code
151
Denis Usvyat, Lorenzo Maschio, Cesare Pisani and Martin Schütz

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Orbital-dependent Representation of Correlation Energy Functional
165
H. Jiang and E. Engel

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Discontinuities of the Chemical Potential in Reduced Density Matrix Functional Theory
177
N. N. Lathiotakis, S. Sharma, N. Helbig, J. K. Dewhurst, M. A. L. Marques, F. Eich, T. Baldsiefen, A. Zacarias and E. K. U. Gross

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Coupling of Short-range Density-functional with Long-range Post-Hartree-Fock Methods
191
Erich Goll, Hans-Joachim Werner and Hermann Stoll

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Benchmark Studies for Explicitly Correlated Perturbation- and Coupled Cluster Theories
203
Hans-Joachim Werner, Gerald Knizia, Thomas B. Adler and Oliver Marchetti

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Fully Automated Implementation of the Incremental Scheme for Correlation Energies
223
Joachim Friedrich, Michael Hanrath and Michael Dolg

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Tensor Product Multiscale Many-Particle Spaces with Finite-Order Weights for the Electronic Schrdinger Equation
237
Michael Griebel and Jan Hamaekers

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On Occupied-orbital Dependent Exchange-correlation Functionals: From Local Hybrids to Beckes B05 Model
255
Martin Kaupp, Alexei Arbuznikov and Hilke Bahmann

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Ab initio Electron Dynamics with the Multi-Configuration Time-Dependent Hartree-Fock Method
279
Mathias Nest, Tillmann Klamroth and Peter Saalfrank

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The Density Matrix Renormalization Group Algorithm in Quantum Chemistry
293
Konrad Heinrich Marti and Markus Reiher

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Local Time-Dependent Coupled Cluster Response for Properties of Excited States in Large Molecules
311
Danylo Kats and Martin Schütz

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Extended Systems in Electrostatic Fields
327
Michael Springborg, Violina Tevekeliyska, Bernard Kirtman, Benoît Champagne and Yi Dong

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Exact Solutions for a Two-electron Quantum Dot Model in a Magnetic Field and Application to More Complex Sytems
341
Manfred Taut and Helmut Eschrig

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Adaptive Methods in Quantum Chemistry
361
Heinz-Jürgen Flad, Thorsten Rohwedder and Reinhold Schneider

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A Relativistic Four- and Two-component Generalized-active-space Coupled Cluster Method
381
Lasse K. Sørensen, Timo Fleig and Jeppe Olsen

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Canonical Tensor Products as a Generalization of Gaussian-type Orbitals
391
Sambasiva Rao Chinnamsetty, Mike Espig, Heinz-Jürgen Flad and Wolfgang Hackbusch

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Analytic Calculation of First-order Molecular Properties at the Explicitly-correlated Second-order Mller-Plesset Level
405
Sebastian Höfener, Christof Hättig and Wim Klopper

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Back Matter
419

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Publishing information

Pages and Images/Illustrations in book

eBook published on:

November 22, 2011

eBook ISBN:

9783486711639

Hardcover published on:

July 7, 2010

Hardcover ISBN:

9783486598278

Pages and Images/Illustrations in book

Front matter:

7

Main content:

422

Coloured Illustrations:

2

https://doi.org/10.1524/9783486711639

eBook ISBN: 9783486711639

Hardcover ISBN: 9783486598278

Audience(s) for this book

All scientists active in Physical Chemistry

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Progress in Physical Chemistry Volume 3

Overview

About this book

Topics

Table of contents

Front Matter

A Critical Evaluation of the Dynamical Thresholding Algorithm in Coupled Cluster Calculations

An Additive Long-range Potential to Correct for the Charge-transfer Failure of Time-dependent Density Functional Theory

Density-Functional Theory with Orbital-Dependent Functionals: Exact-exchange Kohn-Sham and Density-Functional Response Methods

Electron Structure Quantum Monte Carlo

First-Principles Calculation of Electronic Excitations in Solids with SPEX

Development of a Wavefunction-based Ab Initio Method for Metals Applying the Method of Increments

Recent Advances in Explicitly Correlated Coupled-Cluster Response Theory for Excited States and Optical Properties

A Linear-Scaling MP2 Method for Large Molecules by Rigorous Integral-Screening Criteria

A Quasirelativistic Two-component Density Functional and Hartree-Fock Program

Self-interaction Free Relativistic Spin-density Functional Theory

Second Order Local Mller-Plesset Perturbation Theory for Periodic Systems: the CRYSCOR Code

Orbital-dependent Representation of Correlation Energy Functional

Discontinuities of the Chemical Potential in Reduced Density Matrix Functional Theory

Coupling of Short-range Density-functional with Long-range Post-Hartree-Fock Methods

Benchmark Studies for Explicitly Correlated Perturbation- and Coupled Cluster Theories

Fully Automated Implementation of the Incremental Scheme for Correlation Energies

Tensor Product Multiscale Many-Particle Spaces with Finite-Order Weights for the Electronic Schrdinger Equation

On Occupied-orbital Dependent Exchange-correlation Functionals: From Local Hybrids to Beckes B05 Model

Ab initio Electron Dynamics with the Multi-Configuration Time-Dependent Hartree-Fock Method

The Density Matrix Renormalization Group Algorithm in Quantum Chemistry

Local Time-Dependent Coupled Cluster Response for Properties of Excited States in Large Molecules

Extended Systems in Electrostatic Fields

Exact Solutions for a Two-electron Quantum Dot Model in a Magnetic Field and Application to More Complex Sytems

Adaptive Methods in Quantum Chemistry

A Relativistic Four- and Two-component Generalized-active-space Coupled Cluster Method

Canonical Tensor Products as a Generalization of Gaussian-type Orbitals

Analytic Calculation of First-order Molecular Properties at the Explicitly-correlated Second-order Mller-Plesset Level

Back Matter

Bibliographic data