Assessing the accuracy of quantum Monte Carlo and density functional theory for energetics of small water clusters

M. J. Gillan; F. R. Manby; M. D. Towler; D. Alfe

doi:10.1063/1.4730035

Assessing the accuracy of quantum Monte Carlo and density functional theory for energetics of small water clusters

M. J. Gillan^*, F. R. Manby, M. D. Towler, D. Alfe

^*Corresponding author for this work

School of Chemistry

Research output: Contribution to journal › Article (Academic Journal) › peer-review

64 Citations (Scopus)

Abstract

We present a detailed study of the energetics of water clusters (H2O)(n) with n

Original language	English
Article number	244105
Number of pages	14
Journal	Journal of Chemical Physics
Volume	136
Issue number	24
DOIs	https://doi.org/10.1063/1.4730035
Publication status	Published - 28 Jun 2012

Keywords

POTENTIAL-ENERGY SURFACE
LIQUID WATER
INITIO MOLECULAR-DYNAMICS
1ST PRINCIPLES
FITTING APPROXIMATIONS
TRANSFERABLE INTERACTION MODELS
PLESSET PERTURBATION-THEORY
WAVE-FUNCTIONS
AB-INITIO
BONDING PROPERTIES

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title = "Assessing the accuracy of quantum Monte Carlo and density functional theory for energetics of small water clusters",

abstract = "We present a detailed study of the energetics of water clusters (H2O)(n) with n ",

keywords = "POTENTIAL-ENERGY SURFACE, LIQUID WATER, INITIO MOLECULAR-DYNAMICS, 1ST PRINCIPLES, FITTING APPROXIMATIONS, TRANSFERABLE INTERACTION MODELS, PLESSET PERTURBATION-THEORY, WAVE-FUNCTIONS, AB-INITIO, BONDING PROPERTIES",

author = "Gillan, {M. J.} and Manby, {F. R.} and Towler, {M. D.} and D. Alfe",

year = "2012",

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doi = "10.1063/1.4730035",

language = "English",

volume = "136",

journal = "Journal of Chemical Physics",

issn = "0021-9606",

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T1 - Assessing the accuracy of quantum Monte Carlo and density functional theory for energetics of small water clusters

AU - Gillan, M. J.

AU - Manby, F. R.

AU - Towler, M. D.

AU - Alfe, D.

PY - 2012/6/28

Y1 - 2012/6/28

N2 - We present a detailed study of the energetics of water clusters (H2O)(n) with n

AB - We present a detailed study of the energetics of water clusters (H2O)(n) with n

KW - POTENTIAL-ENERGY SURFACE

KW - LIQUID WATER

KW - INITIO MOLECULAR-DYNAMICS

KW - 1ST PRINCIPLES

KW - FITTING APPROXIMATIONS

KW - TRANSFERABLE INTERACTION MODELS

KW - PLESSET PERTURBATION-THEORY

KW - WAVE-FUNCTIONS

KW - AB-INITIO

KW - BONDING PROPERTIES

U2 - 10.1063/1.4730035

DO - 10.1063/1.4730035

M3 - Article (Academic Journal)

C2 - 22755563

SN - 0021-9606

VL - 136

JO - Journal of Chemical Physics

JF - Journal of Chemical Physics

IS - 24

M1 - 244105

ER -

Assessing the accuracy of quantum Monte Carlo and density functional theory for energetics of small water clusters

Abstract

Keywords

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