<em>Advances in Quantum Monte Carlo</em> confronts the challenges in quantum mechanics that have become progressively more prevalent in the last five years. This book will cover the needed advances in Quantum Monte Carlo methods including improvements and a complete range of applications. <em>Advanc
Advances in Quantum Monte Carlo
โ Scribed by Shigenori Tanaka, Stuart M. Rothstein, and William A. Lester, Jr. (Eds.)
- Publisher
- American Chemical Society
- Year
- 2012
- Tongue
- English
- Leaves
- 212
- Series
- ACS Symposium Series 1094
- Category
- Library
No coin nor oath required. For personal study only.
โฆ Synopsis
Content: PREFACE ; I. ACCURACY AND PRECISION OF QUANTUM MONTE CARLO CALCULATIONS ; 1. CORRELATED SAMPLING FOR ENERGY DIFFERENCES IN DIFFUSION QUANTUM MONTE CARLO ; JAMES B. ANDERSON ; 2. POPULATION CONTROL BIAS WITH APPLICATIONS TO PARALLEL DIFFUSION MONTE CARLO ; JARON T. KROGEL AND DAVID M. CEPERLEY ; 3. ENHANCEMENT OF SAMPLING EFFICIENCY IN AB INITIO MONTE CARLO SIMULATIONS USING AN AUXILIARY POTENTIAL ENERGY SURFACE ; AKIRA NAKAYAMA AND TETSUYA TAKETSUGU ; 4. RECENT RESULTS IN THE EXACT TREATMENT OF FERMIONS AT ZERO AND FINITE TEMPERATURE ; NORM M. TUBMAN, JONATHAN L. DUBOIS, AND BERNI J. ALDER ; II. EXCHANGE NODES AND SIMULATED ELECTRON DISTRIBUTION ; 5. QUANTUM MONTE CARLO FACING THE HARTREE-FOCK SYMMETRY DILEMMA: THE CASE OF HYDROGEN RINGS ; PETER REINHARDT, JULIEN TOULOUSE, ROLAND ASSARAF, C. J. UMRIGAR, AND PHILIP E. HOGGAN ; 6. SINGLE ELECTRON DENSITIES FROM QUANTUM MONTE CARLO SIMULATIONS ; ARNE LUCHOW AND RENE PETZ ; 7. MANY-BODY NODAL HYPERSURFACE AND DOMAIN AVERAGES FOR CORRELATED WAVE FUNCTIONS ; SHUMING HU, KEVIN RASCH, AND LUBOS MITAS ; III. LARGE AND EXPERIMENTALLY CHALLENGING SYSTEMS ; 8. A QUANTUM MONTE CARLO STUDY OF THE GROUND STATE CHROMIUM DIMER ; KENTA HONGO AND RYO MAEZONO ; 9. A BENCHMARK QUANTUM MONTE CARLO STUDY OF MOLECULAR CRYSTAL POLYMORPHISM: A CHALLENGING CASE FOR DENSITY-FUNCTIONAL THEORY ; MARK A. WATSON, KENTA HONGO, TOSHIAKI IITAKA, AND ALAN ASPURU-GUZIK ; 10. QUANTUM MONTE CARLO IN PRESENCE OF SPIN-ORBIT INTERACTION ; A. AMBROSETTI, F. PEDERIVA, E. LIPPARINI, AND L. MITAS ; 11. HIGH-ENERGY ELECTRON SCATTERING FROM SELECTED DIATOMICS USING MONTE CARLO METHODS ; S. A. ALEXANDER, SUMITA DATTA, AND R. L. COLDWELL ; 12. STUDYING PROPERTIES OF FLOPPY MOLECULES USING DIFFUSION MONTE CARLO ; ANNE B. MCCOY, CHARLOTTE E. HINKLE, AND ANDREW S. PETIT ; 13. QUANTUM MONTE CARLO STUDY OF THE BINDING OF A POSITRON TO POLAR MOLECULES ; YUKIUMI KITA AND MASANORI TACHIKAWA ; IV. HYBRID MOLECULAR MECHANICS/DYNAMICS AND MONTE CARLO ALGORITHMS ; 14. MOLECULAR DYNAMICS AND HYBRID MONTE CARLO ALGORITHMS FOR THE VARIATIONAL PATH INTEGRAL WITH A FOURTH-ORDER PROPAGATOR ; SHINICHI MIURA ; 15. AB INITIO PATH INTEGRAL MOLECULAR DYNAMICS AND MONTE CARLO SIMULATIONS FOR WATER TRIMER AND OLIGOPEPTIDE ; TAKATOSHI FUJITA, MASA-AKI KUSA, TAKAYUKI FUJIWARA, YUJI MOCHIZUKI, AND ; SHIGENORI TANAKA ; 16. BEYOND A SINGLE SOLVATED ELECTRON: HYBRID QUANTUM MONTE CARLO AND MOLECULAR MECHANICS APPROACH ; D. YU. ZUBAREV AND W. A. LESTER, JR. ; V. PAST AND FUTURE OF QUANTUM MONTE CARLO ; 17. QUANTUM MONTE CARLO AND ZDENEK HERMAN'S ENCHANTED PSILAND ; JAMES B. ANDERSON ; EDITORS' BIOGRAPHIES ; INDEXES ; AUTHOR INDEX ; SUBJECT INDEX
โฆ Table of Contents
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