| Description |
1 online resource |
| Series |
ACS symposium series ; 1094 |
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ACS symposium series ; 1094.
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| Contents |
Correlated Sampling for Energy Differences in Diffusion Quantum Monte Carlo / Anderson, James B. / http://dx.doi.org/10.1021/bk-2012-1094.ch001 -- Population Control Bias with Applications to Parallel Diffusion Monte Carlo / Krogel, Jaron T., Department of Physics, University of Illinois, Urbana-Champaign, Urbana, Illinois 61801, National Center for Supercomputing Applications (NCSA), University of Illinois, Urbana-Champaign, Urbana, Illinois 61801; Ceperley, David M., Department of Physics, University of Illinois, Urbana-Champaign, Urbana, Illinois 61801, National Center for Supercomputing Applications (NCSA), University of Illinois, Urbana-Champaign, Urbana, Illinois 61801 / http://dx.doi.org/10.1021/bk-2012-1094.ch002 -- Enhancement of Sampling Efficiency in ab Initio Monte Carlo Simulations Using an Auxiliary Potential Energy Surface / Nakayama, Akira; Taketsugu, Tetsuya / http://dx.doi.org/10.1021/bk-2012-1094.ch003 -- Recent Results in the Exact Treatment of Fermions at Zero and Finite Temperature / Tubman, Norm M., Lawrence Livermore National Laboratory, Livermore, CA 94550, Department of Physics, University of Illinois, Urbana-Champaign, Champaign, Illinois 61820; DuBois, Jonathan L., Lawrence Livermore National Laboratory, Livermore, CA 94550; Alder, Berni J., Lawrence Livermore National Laboratory, Livermore, CA 94550 / http://dx.doi.org/10.1021/bk-2012-1094.ch004 -- Quantum Monte Carlo Facing the Hartree-Fock Symmetry Dilemma: The Case of Hydrogen Rings / Reinhardt, Peter, Laboratoire de Chimie Théorique, Université Pierre et Marie Curie and CNRS, 4 place Jussieu, 75252 Paris, France; Toulouse, Julien, Laboratoire de Chimie Théorique, Université Pierre et Marie Curie and CNRS, 4 place Jussieu, 75252 Paris, France; Assaraf, Roland, Laboratoire de Chimie Théorique, Université Pierre et Marie Curie and CNRS, 4 place Jussieu, 75252 Paris, France; Umrigar, C. J., Laboratory of Atomic and Solid State Physics, Cornell University, Ithaca, New York 14853, U.S.A.; Hoggan, Philip E., LASMEA, Université Blaise Pascal and CNRS, 24 avenue des Landais, 63177 Aubière, France / http://dx.doi.org/10.1021/bk-2012-1094.ch005 -- Single Electron Densities from Quantum Monte Carlo Simulations / Lüchow, Arne; Petz, René / http://dx.doi.org/10.1021/bk-2012-1094.ch006 -- Many-Body Nodal Hypersurface and Domain Averages for Correlated Wave Functions / Hu, Shuming; Rasch, Kevin; Mitas, Lubos / http://dx.doi.org/10.1021/bk-2012-1094.ch007 -- A Quantum Monte Carlo Study of the Ground State Chromium Dimer / Hongo, Kenta, Japan Advanced Institute of Science and Technology, 1-1 Asahidai, Nomi, Ishikawa 923-1282, Japan, The Institute of Statistical Mathematics, 10-3 Midori-cho, Tachikawa, Tokyo 190-8562, Japan; Maezono, Ryo, Japan Advanced Institute of Science and Technology, 1-1 Asahidai, Nomi, Ishikawa 923-1282, Japan / http://dx.doi.org/10.1021/bk-2012-1094.ch008 -- A Benchmark Quantum Monte Carlo Study of Molecular Crystal Polymorphism: A Challenging Case for Density-Functional Theory / Watson, Mark A., Department of Chemistry and Chemical Biology, Harvard University, 12 Oxford Street, Cambridge, Massachusetts 02138, U.S.A.; Hongo, Kenta, Department of Chemistry and Chemical Biology, Harvard University, 12 Oxford Street, Cambridge, Massachusetts 02138, U.S.A., The Institute of Statistical Mathematics, 10-3 Midori-cho, Tachikawa, Tokyo 190-8562, Japan; Iitaka, Toshiaki, Computational Astrophysics Laboratory, RIKEN, 2-1 Hirosawa, Wako, Saitama 351-0198, Japan; Aspuru-Guzik, Alán, Department of Chemistry and Chemical Biology, Harvard University, 12 Oxford Street, Cambridge, Massachusetts 02138, U.S.A. / http://dx.doi.org/10.1021/bk-2012-1094.ch009 -- Quantum Monte Carlo in Presence of Spin-Orbit Interaction / Ambrosetti, A., Dipartimento di Fisica, University of Padova, via Marzolo 8, I-35131, Padova, Italy; Pederiva, F., Dipartimento di Fisica and INFN -- Gruppo collegato di Trento, University of Trento, via Sommarive 14, I-38123 Trento, Italy; Lipparini, E., Dipartimento di Fisica and INFN -- Gruppo collegato di Trento, University of Trento, via Sommarive 14, I-38123 Trento, Italy; Mitas, L., Department of Physics, North Carolina State University, Raleigh, North Carolina 27695, U.S.A. / http://dx.doi.org/10.1021/bk-2012-1094.ch010 -- High-Energy Electron Scattering from Selected Diatomics Using Monte Carlo Methods / Alexander, S. A., Department of Physics, Southwestern University, Georgetown, Texas 78626; Datta, Sumita, Department of Theoretical Physics, Indian Association for the Cultivation of Science, 2A and 2B Raja S. C. Mullick Road, Jadavpur, Kolkata 700 032, India; Coldwell, R. L., Department of Physics, University of Florida, Gainesville, Florida 32611 / http://dx.doi.org/10.1021/bk-2012-1094.ch011 -- Studying Properties of Floppy Molecules Using Diffusion Monte Carlo / McCoy, Anne B.; Hinkle, Charlotte E.; Petit, Andrew S. / http://dx.doi.org/10.1021/bk-2012-1094.ch012 -- Quantum Monte Carlo Study of the Binding of a Positron to Polar Molecules / Kita, Yukiumi; Tachikawa, Masanori / http://dx.doi.org/10.1021/bk-2012-1094.ch013 -- Molecular Dynamics and Hybrid Monte Carlo Algorithms for the Variational Path Integral with a Fourth-Order Propagator / Miura, Shinichi / http://dx.doi.org/10.1021/bk-2012-1094.ch014 -- Ab Initio Path Integral Molecular Dynamics and Monte Carlo Simulations for Water Trimer and Oligopeptide / Fujita, Takatoshi, Graduate School of System Informatics, Kobe University, 1-1 Rokkodai, Nada, Kobe 657-8501, Japan; Kusa, Masa-Aki, Department of Chemistry and Research Center for Smart Molecules, Faculty of Science, Rikkyo University, 3-34-1 Nishi-ikebukuro, Toshima-ku, Tokyo 171-8501, Japan; Fujiwara, Takayuki, Department of Chemistry and Research Center for Smart Molecules, Faculty of Science, Rikkyo University, 3-34-1 Nishi-ikebukuro, Toshima-ku, Tokyo 171-8501, Japan; Mochizuki, Yuji, Department of Chemistry and Research Center for Smart Molecules, Faculty of Science, Rikkyo University, 3-34-1 Nishi-ikebukuro, Toshima-ku, Tokyo 171-8501, Japan, Institute of Industrial Science, The University of Tokyo, 4-6-1 Komaba, Meguro-ku, Tokyo 153-8505 Japan; Tanaka, Shigenori, Graduate School of System Informatics, Kobe University, 1-1 Rokkodai, Nada, Kobe 657-8501, Japan / http://dx.doi.org/10.1021/bk-2012-1094.ch015 -- Beyond a Single Solvated Electron: Hybrid Quantum Monte Carlo and Molecular Mechanics Approach / Zubarev, D. Yu., Kenneth S. Pitzer Center for Theoretical Chemistry, University of California, Berkeley, California 94720; Lester, W. A., Kenneth S. Pitzer Center for Theoretical Chemistry, University of California, Berkeley, California 94720, Chemical Sciences Division, Lawrence Berkeley National Laboratory, Berkeley, California 94720 / http://dx.doi.org/10.1021/bk-2012-1094.ch016 -- Quantum Monte Carlo and Zdenek Herman's Enchanted Psiland / Anderson, James B. / http://dx.doi.org/10.1021/bk-2012-1094.ch017 -- Editors' Biographies / http://dx.doi.org/10.1021/bk-2012-1094.ot001 |
| Bibliography |
Includes bibliographical references and index |
| Notes |
English |
| Subject |
Monte Carlo method -- Congresses
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Quantum chemistry -- Congresses
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Quantum theory -- Congresses
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Monte Carlo method.
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Chemistry.
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Quantum theory.
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Monte Carlo Method
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Chemistry
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Quantum Theory
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chemistry.
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SCIENCE -- Chemistry -- Physical & Theoretical.
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Monte Carlo method.
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Quantum chemistry.
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Quantum theory.
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Chemistry.
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Physical Sciences & Mathematics.
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Physical & Theoretical Chemistry.
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| Genre/Form |
Conference papers and proceedings.
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Conference papers and proceedings.
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Actes de congrès.
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| Form |
Electronic book
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| Author |
Tanaka, Shigenori.
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Rothstein, Stuart M.
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Lester, W. A.
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American Chemical Society. Division of Physical Chemistry.
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| LC no. |
2012001702 |
| ISBN |
9780841227514 |
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0841227519 |
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0841227500 |
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9780841227507 |
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