By Shigenori Tanaka, Stuart M. Rothstein, and William A. Lester, Jr. (Eds.)
content material: PREFACE ; I. ACCURACY AND PRECISION OF QUANTUM MONTE CARLO CALCULATIONS ; 1. CORRELATED SAMPLING FOR power alterations IN DIFFUSION QUANTUM MONTE CARLO ; JAMES B. ANDERSON ; 2. inhabitants regulate BIAS WITH purposes TO PARALLEL DIFFUSION MONTE CARLO ; JARON T. KROGEL AND DAVID M. CEPERLEY ; three. ENHANCEMENT OF SAMPLING potency IN AB INITIO MONTE CARLO SIMULATIONS utilizing AN AUXILIARY power strength floor ; AKIRA NAKAYAMA AND TETSUYA TAKETSUGU ; four. fresh ends up in the precise remedy OF FERMIONS AT 0 AND FINITE TEMPERATURE ; NORM M. TUBMAN, JONATHAN L. DUBOIS, AND BERNI J. ALDER ; II. trade NODES AND SIMULATED ELECTRON DISTRIBUTION ; five. QUANTUM MONTE CARLO dealing with THE HARTREE-FOCK SYMMETRY hassle: THE CASE OF HYDROGEN earrings ; PETER REINHARDT, JULIEN TOULOUSE, ROLAND ASSARAF, C. J. UMRIGAR, AND PHILIP E. HOGGAN ; 6. unmarried ELECTRON DENSITIES FROM QUANTUM MONTE CARLO SIMULATIONS ; ARNE LUCHOW AND RENE PETZ ; 7. MANY-BODY NODAL HYPERSURFACE AND area AVERAGES FOR CORRELATED WAVE features ; SHUMING HU, KEVIN RASCH, AND LUBOS MITAS ; III. huge AND EXPERIMENTALLY demanding structures ; eight. A QUANTUM MONTE CARLO research OF the floor nation CHROMIUM DIMER ; KENTA HONGO AND RYO MAEZONO ; nine. A BENCHMARK QUANTUM MONTE CARLO examine OF MOLECULAR CRYSTAL POLYMORPHISM: A difficult CASE FOR DENSITY-FUNCTIONAL thought ; MARK A. WATSON, KENTA HONGO, TOSHIAKI IITAKA, AND ALAN ASPURU-GUZIK ; 10. QUANTUM MONTE CARLO IN PRESENCE OF SPIN-ORBIT interplay ; A. AMBROSETTI, F. PEDERIVA, E. LIPPARINI, AND L. MITAS ; eleven. HIGH-ENERGY ELECTRON SCATTERING FROM chosen DIATOMICS utilizing MONTE CARLO tools ; S. A. ALEXANDER, SUMITA DATTA, AND R. L. COLDWELL ; 12. learning homes OF FLOPPY MOLECULES utilizing DIFFUSION MONTE CARLO ; ANNE B. MCCOY, CHARLOTTE E. HINKLE, AND ANDREW S. PETIT ; thirteen. QUANTUM MONTE CARLO examine 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 direction imperative WITH A FOURTH-ORDER PROPAGATOR ; SHINICHI MIURA ; 15. AB INITIO course fundamental MOLECULAR DYNAMICS AND MONTE CARLO SIMULATIONS FOR WATER TRIMER AND OLIGOPEPTIDE ; TAKATOSHI FUJITA, MASA-AKI KUSA, TAKAYUKI FUJIWARA, YUJI MOCHIZUKI, AND ; SHIGENORI TANAKA ; sixteen. past A unmarried SOLVATED ELECTRON: HYBRID QUANTUM MONTE CARLO AND MOLECULAR MECHANICS process ; D. YU. ZUBAREV AND W. A. LESTER, JR. ; V. prior AND way forward for QUANTUM MONTE CARLO ; 17. QUANTUM MONTE CARLO AND ZDENEK HERMAN'S ENCHANTED PSILAND ; JAMES B. ANDERSON ; EDITORS' BIOGRAPHIES ; INDEXES ; writer INDEX ; topic INDEX
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Extra resources for Advances in Quantum Monte Carlo
Trail, J. ; Towler, M. ; Needs, R. J. Phys. Rev. B 2004, 69, 085116. ; ACS Symposium Series; American Chemical Society: Washington, DC, 2012. jp An approach is developed to enhance sampling for ab initio Monte Carlo and ab initio path integral Monte Carlo calculations of molecular clusters by utilizing an approximate potential as a guide to move in the configuration space more efficiently. Two methods are introduced in this chapter, where the first one utilizes the interpolated potential energy surface obtained by the moving least-squares method, and the second one employs the molecular dynamics scheme to update the system configuration in the context of hybrid Monte Carlo method in which potential energy gradients are evaluated by computationally less expensive ab initio electronic structure methods.
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Advances in Quantum Monte Carlo by Shigenori Tanaka, Stuart M. Rothstein, and William A. Lester, Jr. (Eds.)
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