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 strength ameliorations IN DIFFUSION QUANTUM MONTE CARLO ; JAMES B. ANDERSON ; 2. inhabitants keep watch over BIAS WITH functions 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 leads to the precise therapy OF FERMIONS AT 0 AND FINITE TEMPERATURE ; NORM M. TUBMAN, JONATHAN L. DUBOIS, AND BERNI J. ALDER ; II. alternate NODES AND SIMULATED ELECTRON DISTRIBUTION ; five. QUANTUM MONTE CARLO dealing with THE HARTREE-FOCK SYMMETRY problem: THE CASE OF HYDROGEN jewelry ; 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 services ; SHUMING HU, KEVIN RASCH, AND LUBOS MITAS ; III. huge AND EXPERIMENTALLY demanding platforms ; eight. A QUANTUM MONTE CARLO examine OF the floor kingdom CHROMIUM DIMER ; KENTA HONGO AND RYO MAEZONO ; nine. A BENCHMARK QUANTUM MONTE CARLO examine OF MOLECULAR CRYSTAL POLYMORPHISM: A not easy CASE FOR DENSITY-FUNCTIONAL concept ; 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 equipment ; 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 research 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 course necessary WITH A FOURTH-ORDER PROPAGATOR ; SHINICHI MIURA ; 15. AB INITIO direction crucial 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 method ; D. YU. ZUBAREV AND W. A. LESTER, JR. ; V. previous 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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Phys. Rev. Lett. 1980, 45, 566. Ceperley, D. ; Alder, B. J. J. Chem. Phys. 1984, 81, 5833. ; Anderson, J. B. J. Chem. Phys. 1996, 105, 4636. ; Ceperley, D. M. J. Chem. Phys. 1992, 97, 8415. Diedrich, D. ; Anderson, J. B. J. Chem. Phys. 1994, 100, 8089. ; ACS Symposium Series; American Chemical Society: Washington, DC, 2012. ch004 8. ; Khelif, A. J. Phys. A 2007, 40, 1181. 9. Morgenstern, I. Z. Phys. B 1989, 77, 267. 10. Tubman, N. ; DuBois, J. L; Hood, R. ; Alder, B. J. J. Chem. Phys. 2011, 135, 184109.
In the AP method, the key to efficient sampling is finding a suitable approximate potential. It is desirable that the approximate potential is close to the original potential within a region of configuration space accessible at a given temperature. This results in a high acceptance ratio and ensures an effective sampling. When the approximate potential is identical to the original potential, the acceptance ratio is always one. On the other hand, if the approximate potential is appreciably different from the original one, the Markov chain on the approximate potential may spend long periods of time in the region that is less significant for the system.
The sampling efficiencies in both methods are demonstrated for a water molecule and hydronium cation. I. Introduction Computer simulations via molecular dynamics (MD) and Monte Carlo (MC) methods are widely used in a variety of fields ranging from drug design to materials science (1). Instead of using empirical force fields, ab initio molecular dynamics or ab initio Monte Carlo methods, which solve the electronic Schrödinger equation for nuclear potential energy (or its derivatives) as needed, are now being widely used to investigate static and also dynamic properties of molecular systems from first principles.