Advances in Quantum Monte Carlo PDF
212 Pages·2012·8.411 MB·English
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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
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