Kooperativer Bibliotheksverbund

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Format: XII, 315 S. : , ill

ISBN: 981-02-4945-4 , 978-981-024945-8

Series Statement: Recent advances in computational chemistry 2,2

Note: Includes bibliographical references and index

Language: English

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Format: 304 S.

ISBN: 981-02-0322-5

Series Statement: World Scientific lecture and course notes in chemistry 1

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Format: 1 Online-Ressource (240 pages) , illustrations

ISBN: 9780841227514

Series Statement: ACS symposium series 1094

Note: Distributed in print by Oxford University Press , Includes bibliographical references and index , Correlated Sampling for Energy Differences in Diffusion Quantum Monte Carlo / , Population Control Bias with Applications to Parallel Diffusion Monte Carlo / , Enhancement of Sampling Efficiency in ab Initio Monte Carlo Simulations Using an Auxiliary Potential Energy Surface / , Recent Results in the Exact Treatment of Fermions at Zero and Finite Temperature / , Quantum Monte Carlo Facing the Hartree-Fock Symmetry Dilemma: The Case of Hydrogen Rings / , Single Electron Densities from Quantum Monte Carlo Simulations / , Many-Body Nodal Hypersurface and Domain Averages for Correlated Wave Functions / , A Quantum Monte Carlo Study of the Ground State Chromium Dimer / , A Benchmark Quantum Monte Carlo Study of Molecular Crystal Polymorphism: A Challenging Case for Density-Functional Theory / , Quantum Monte Carlo in Presence of Spin-Orbit Interaction / , High-Energy Electron Scattering from Selected Diatomics Using Monte Carlo Methods / , Studying Properties of Floppy Molecules Using Diffusion Monte Carlo / , Quantum Monte Carlo Study of the Binding of a Positron to Polar Molecules / , Molecular Dynamics and Hybrid Monte Carlo Algorithms for the Variational Path Integral with a Fourth-Order Propagator / , Ab Initio Path Integral Molecular Dynamics and Monte Carlo Simulations for Water Trimer and Oligopeptide / , Beyond a Single Solvated Electron: Hybrid Quantum Monte Carlo and Molecular Mechanics Approach / , Quantum Monte Carlo and Zdenek Herman's Enchanted Psiland / , Editors' Biographies /

Additional Edition: ISBN 9780841227507

Additional Edition: Erscheint auch als ISBN 9780841227507

Language: English

DOI: 10.1021/bk-2012-1094

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Format: xii, 315 p. : , ill.

Edition: Electronic reproduction. Ann Arbor, MI : ProQuest, 2015. Available via World Wide Web. Access may be limited to ProQuest affiliated libraries.

Series Statement: Recent advances in computational chemistry ; 2

Language: English

Keywords: Electronic books.

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Format: 1 online resource (244 p.)

ISBN: 1-283-63585-2 , 981-281-971-1

Series Statement: Recent advances in computational chemistry ; v. 2

Content: The quantum Monte Carlo (QMC) method is gaining interest as a complement to basis set ab initio methods in cases where high accuracy computation of atomic and molecular properties is desired. This volume focuses on recent advances in this area. QMC as used here refers to methods that directly solve the Schrödinger equation, for example, diffusion and Green's function Monte Carlo, as well as variational Monte Carlo. The latter is an approach to computing atomic and molecular properties by the Monte Carlo method that has fundamental similarities to basis set methods with the exception that the l

Note: Description based upon print version of record. , CONTENTS; PREFACE; Chapter 1: Analytical Wavefunctions from Quantum Monte Carlo Simulations; 1. Introduction; 2. The Least Squares Procedure (LSQ); 3. Weighted least squares (WLSQ); 4. Comparing the variational and the least squares wavefunction; 5. Calculations; 5.1. Particle in the box; 5.2. He l'S; 5.2.1. Six-term Hylleraas wavefunction; 5.2.2.Twenty term Hylleraas wavefunction; 5.3. He l3S; 5.4. H2X1Σ+g; 6. Conclusions; Acknowledgments; Chapter 2: Quantum Monte Carlo: Direct Determination of the Difference between True and Trial Wavefunctions; 1 Introduction , 2 The Difference Method in Simple Diffusion QMC3 Combination with Importance Sampling; 4 Illustrative Example: Partiele-in-a-Box; 5 Illustrative Example: Hydrogen Atom; 6 Accurate Calculations for the Helium Atom; 7 Accurate Calculations for LiH; 8 Discussion; 9 Acknowledgments; References; Chapter 3: Atomic Calculations Using Variational Monte Carlo; 1. Introduction; 2. Generating configurations with few electrons; 3. Generating configurations with many electrons; 4. Optimizing the parameters in the trial wavefunction; 5. Choosing the form of the trial wavefunction , 6. Calculating the ground state energy7. Simple properties; 8. Future prospects; Acknowledgments; Appendix A Nonlinear Minimization; References; Chapter 4: Recent Progress in QMC Simulations of Systems with Multiple Time Scales: Hybrid Nonadiabatic QMC; 2. Introduction; 3. Form of the Nonadiabatic Wave Function; 4. Approach; 5. Results; 6. Discussion; 7. Appendix A: Algorithm Pseudocode; 8. References; Chapter 5: Quantum Monte Carlo Calculations with Multi-Reference Trial Wave Functions; 1. Introduction.; 2. Generation of CSFs for QMC calculations. , 3. Selection of the dominant CSFs for the ground states of the atoms B to F.4. Fixed-node PDMC calculations with different types of trial wave functions.; 5. Computational details.; 6. Comparison with previous QMC and other ab initio calculations.; Acknowledgment.; Appendix A. Coupling schemes for the CSFs used in QMC calculations.; Appendix B. The explicit construction of spin-free CSFs.; References; Chapter 6: Quantum Monte Carlo Calculation of Atoms and Molecules; 1. Quantum Monte Carlo Method; 2 . QMC Calculations on Atoms; 2 .1. Calculations on Small Atoms , 2 .2. Model Potential Method for Large Atoms2 .3 Application to chemical reaction; 3. QMC Calculations on Molecules; 3.1 GFMC with Nodal Release; 3.2. Maximum Entropy Method; 3 .3. Simplification of Released-node GFMC; 4 . Atoms and Molecules Containing a Positron; 4.1 Binding Energies of Positronium Halides; 4 .2. Binding Energy of PsCH3; References; Chapter 7: Quantum Monte Carlo with Pseudopotentialsfor Electronic Structure of Atoms and Molecules; I. INTRODUCTION; II. VARIATIONAL AND DIFFUSION MONTE CARLO; A. Variational Monte Carlo; B. Diffusion Monte Carlo , III. PSEUDOPOTENTIALS IN QUANTUM MONTE CARLO , English

Additional Edition: ISBN 981-02-3009-5

Language: English