Recent progress in quantum monte carlo /
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| Imprint: | Washington, DC : American Chemical Society, 2016. |
|---|---|
| Description: | 1 online resource (183 pages) : illustrations. |
| Language: | English |
| Series: | ACS symposium series, 1947-5918 ; 1234 ACS symposium series ; 1234. |
| Subject: | |
| Format: | E-Resource Book |
| Local Note: | American Chemical Society, ACS Symposium Series eBooks - 2016 Front Files. |
| URL for this record: | http://pi.lib.uchicago.edu/1001/cat/bib/12570643 |
Table of Contents:
- Fixed-Node and Fixed-Phase Approximations and Their Relationship to Variable Spins in Quantum Monte Carlo / Melton, Cody A.; Mitas, Lubos / http://dx.doi.org/10.1021/bk-2016-1234.ch001
- Using CIPSI Nodes in Diffusion Monte Carlo / Caffarel, Michel, Lab. Chimie et Physique Quantiques, CNRS-Université de Toulouse, 118 route de Narbonne 31062 Toulouse, France; Applencourt, Thomas, Lab. Chimie et Physique Quantiques, CNRS-Université de Toulouse, 118 route de Narbonne 31062 Toulouse, France; Giner, Emmanuel, Dipartimento di Scienze Chimiche e Farmaceutiche, Università degli Studi di Ferrara, Via Ludovico Ariosto, 35 44121 Ferrara, Italy; Scemama, Anthony, Lab. Chimie et Physique Quantiques, CNRS-Université de Toulouse, 118 route de Narbonne 31062 Toulouse, France / http://dx.doi.org/10.1021/bk-2016-1234.ch002
- Interpolated Wave Functions for Nonadiabatic Simulations with the Fixed-Node Quantum Monte Carlo Method / Tubman, Norm M., Department of Chemistry, Hildebrand Hall, University of California Berkeley, Berkeley, California 94720, United States; Yang, Yubo, Department of Physics, University of Illinois Urbana-Champaign, 1101 W. Green Street, Urbana, Illinois 61801, United States; Hammes-Schiffer, Sharon, Department of Chemistry, University of Illinois Urbana-Champaign, Urbana, Illinois 61801, United States; Ceperley, David M., Department of Physics, University of Illinois Urbana-Champaign, 1101 W. Green Street, Urbana, Illinois 61801, United States / http://dx.doi.org/10.1021/bk-2016-1234.ch003
- The Effect of Molecular Vibrations on the Binding of a Positron to Polyatomic Molecules / Kita, Yukiumi; Tachikawa, Masanori / http://dx.doi.org/10.1021/bk-2016-1234.ch004
- Quantum Monte Carlo Investigation of Two Catalytic Reaction Paths for Hydrogen Synthesis on Pt(111) / Absi, Noureddine; Hoggan, Philip E. / http://dx.doi.org/10.1021/bk-2016-1234.ch005
- Quantum Monte Carlo Calculations on the Anomeric Effect / Schulte, Christoph, Institute of Physical Chemistry, RWTH Aachen University, 52056 Aachen, Germany; Lüchow, Arne, Institute of Physical Chemistry, RWTH Aachen University, 52056 Aachen, Germany, Jülich Aachen Research Alliance (JARA-HPC), 52056 Aachen, Germany / http://dx.doi.org/10.1021/bk-2016-1234.ch006
- Diffusion Monte Carlo Study of the Parallel Displaced Form of the Benzene Dimer / Gasperich, Kevin; Jordan, Kenneth D. / http://dx.doi.org/10.1021/bk-2016-1234.ch007
- Noncovalent Interactions by QMC: Speedup by One-Particle Basis-Set Size Reduction / Dubecký, Matúš / http://dx.doi.org/10.1021/bk-2016-1234.ch008
- Practical Diffusion Monte Carlo Simulations for Large Noncovalent Systems / Hongo, Kenta; Maezono, Ryo / http://dx.doi.org/10.1021/bk-2016-1234.ch009
- Estimating Ground State Entanglement Entropy Using Path Integral Molecular Dynamics / Iouchtchenko, Dmitri; Roy, Pierre-Nicholas / http://dx.doi.org/10.1021/bk-2016-1234.ch010
- Advances in Quantum Monte Carlo - Past, Present, and Reflections on Its Future / Rothstein, Stuart M.; Ospadov, Egor / http://dx.doi.org/10.1021/bk-2016-1234.ch011
- Editors' Biographies / http://dx.doi.org/10.1021/bk-2016-1234.ot001