Electronically Coarse-Grained Model for Water

被引：29

作者：

Jones, A. ^{[1
,2
]}

Cipcigan, F. ^{[1
]}

Sokhan, V. P. ^{[2
]}

Crain, J. ^{[1
,2
]}

Martyna, G. J. ^{[3
]}

机构：

[1] Univ Edinburgh, Sch Phys & Astron, Edinburgh EH9 3JZ, Midlothian, Scotland

[2] Natl Phys Lab, Teddington TW11 0LW, Middx, England

[3] IBM Corp, Thomas J Watson Res Ctr, Yorktown Hts, NY 10598 USA

来源：

PHYSICAL REVIEW LETTERS | 2013年 / 110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; DER-WAALS INTERACTIONS; LIQUID WATER; AB-INITIO; MOLECULAR-DYNAMICS; PHASE; SIMULATIONS;

D O I：

10.1103/PhysRevLett.110.227801

中图分类号：

O4 [物理学];

学科分类号：

0702 ;

摘要：

We introduce an electronically coarse-grained description of water representing all long range, many-body electronic responses via an embedded quantum oscillator. Leading-order response coefficients and gas phase electrostatic moments are exactly reproduced. Molecular dynamics, using electronic path integral sampling, shows that this framework is sufficient for a realistic liquid to emerge naturally with transferability extending further to nonambient state points and to the free water surface. The model allows the strength of many-body dispersion and polarization to be adjusted independently and these are found to have significant effects on the condensed phase.

引用

页数：5

共 32 条

[1] Molecular multipole moments of water molecules in ice Ih [J].