Communication: Energy benchmarking with quantum Monte Carlo for water nano-droplets and bulk liquid water

被引：32

作者：

Alfe, D. ^{[1
,2
,3
,4
]}

Bartok, A. P. ^{[5
]}

Csanyi, G. ^{[5
]}

Gillan, M. J. ^{[2
,3
,4
]}

机构：

[1] UCL, Dept Earth Sci, London WC1E 6BT, England

[2] UCL, London Ctr Nanotechnol, London WC1H 0AH, England

[3] UCL, Thomas Young Ctr, London WC1H 0AH, England

[4] UCL, Dept Phys & Astron, London WC1E 6BT, England

[5] Univ Cambridge, Dept Engn, Cambridge CB2 1PZ, England

来源：

JOURNAL OF CHEMICAL PHYSICS | 2013年 / 138卷 / 22期

基金：

英国工程与自然科学研究理事会;

关键词：

DENSITY-FUNCTIONAL THEORY; 1ST PRINCIPLES SIMULATIONS; AB-INITIO; MOLECULAR-DYNAMICS; AMBIENT CONDITIONS; RELATIVE ENERGIES; DIMER; PHASE; APPROXIMATION; PREDICTIONS;

D O I：

10.1063/1.4810882

中图分类号：

O64 [物理化学（理论化学）、化学物理学];

学科分类号：

070304 ; 081704 ;

摘要：

We show the feasibility of using quantum Monte Carlo (QMC) to compute benchmark energies for configuration samples of thermal-equilibrium water clusters and the bulk liquid containing up to 64 molecules. Evidence that the accuracy of these benchmarks approaches that of basis-set converged coupled-cluster calculations is noted. We illustrate the usefulness of the benchmarks by using them to analyze the errors of the popular BLYP approximation of density functional theory (DFT). The results indicate the possibility of using QMC as a routine tool for analyzing DFT errors for non-covalent bonding in many types of condensed-phase molecular system. (C) 2013 AIP Publishing LLC.

引用

页数：4

共 40 条

[1] Efficient localized basis set for quantum Monte Carlo calculations on condensed matter -: art. no. 161101 [J].

Alfè, D ;

Gillan, MJ .

PHYSICAL REVIEW B, 2004, 70 (16) :1-4

[2] Toward a Universal Water Model: First Principles Simulations from the Dimer to the Liquid Phase [J].

Babin, Volodymyr ;

Medders, Gregory R. ;

Paesani, Francesco .

JOURNAL OF PHYSICAL CHEMISTRY LETTERS, 2012, 3 (24) :3765-3769

[3]

Bartok A. P., PHYS REV B UNPUB

[4] Gaussian Approximation Potentials: The Accuracy of Quantum Mechanics, without the Electrons [J].

Bartok, Albert P. ;

Payne, Mike C. ;

Kondor, Risi ;

Csanyi, Gabor .

PHYSICAL REVIEW LETTERS, 2010, 104 (13)

[5] CCSD(T) Complete Basis Set Limit Relative Energies for Low-Lying Water Hexamer Structures [J].

Bates, Desiree M. ;

Tschumper, Gregory S. .

JOURNAL OF PHYSICAL CHEMISTRY A, 2009, 113 (15) :3555-3559

[6] DENSITY-FUNCTIONAL EXCHANGE-ENERGY APPROXIMATION WITH CORRECT ASYMPTOTIC-BEHAVIOR [J].

BECKE, AD .

PHYSICAL REVIEW A, 1988, 38 (06) :3098-3100

[7] Predictions of the properties of water from first principles [J].

Bukowski, Robert ;

Szalewicz, Krzysztof ;

Groenenboom, Gerrit C. ;

van der Avoird, Ad .

SCIENCE, 2007, 315 (5816) :1249-1252

[8] The embedded many-body expansion for energetics of molecular crystals [J].

Bygrave, P. J. ;

Allan, N. L. ;

Manby, F. R. .

JOURNAL OF CHEMICAL PHYSICS, 2012, 137 (16)

[9] INTERACTIONS OF H2O MOLECULES IN ICE .I. DIPOLE MOMENT OF AN H2O MOLECULE IN ICE [J].

COULSON, CA ;

EISENBER.D .

PROCEEDINGS OF THE ROYAL SOCIETY OF LONDON SERIES A-MATHEMATICAL AND PHYSICAL SCIENCES, 1966, 291 (1427) :445-&

[10] Development of transferable interaction potentials for water. V. Extension of the flexible, polarizable, Thole-type model potential (TTM3-F, v. 3.0) to describe the vibrational spectra of water clusters and liquid water [J].

Fanourgakis, George S. ;

Xantheas, Sotiris S. .

JOURNAL OF CHEMICAL PHYSICS, 2008, 128 (07)

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