Ab initio theory and modeling of water

被引：334

作者：

Chen, Mohan ^{[1
]}

Ko, Hsin-Yu ^{[2
]}

Remsing, Richard C. ^{[3
,4
]}

Andrade, Marcos F. Calegari ^{[2
]}

Santra, Biswajit ^{[2
]}

Sun, Zhaoru ^{[1
]}

Selloni, Annabella ^{[2
]}

Car, Roberto ^{[2
,5
]}

Klein, Michael L. ^{[1
,3
,4
]}

Perdew, John P. ^{[1
,3
]}

Wu, Xifan ^{[1
,4
]}

机构：

[1] Temple Univ, Dept Phys, Philadelphia, PA 19122 USA

[2] Princeton Univ, Dept Chem, Princeton, NJ 08544 USA

[3] Temple Univ, Dept Chem, Philadelphia, PA 19122 USA

[4] Temple Univ, Inst Computat Mol Sci, Philadelphia, PA 19122 USA

[5] Princeton Univ, Dept Phys, Princeton, NJ 08544 USA

来源：

PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA | 2017年 / 114卷 / 41期

基金：

美国国家科学基金会;

关键词：

water; ab initio theory; hydrogen bonding; density functional theory; molecular dynamics; DENSITY-FUNCTIONAL THEORY; MOLECULAR-DYNAMICS SIMULATIONS; LIQUID WATER; 1ST PRINCIPLES; ELECTRONIC-STRUCTURE; CORRELATION-ENERGY; CAR-PARRINELLO; PLANE-WAVE; APPROXIMATIONS; EXCHANGE;

D O I：

10.1073/pnas.1712499114

中图分类号：

O [数理科学和化学]; P [天文学、地球科学]; Q [生物科学]; N [自然科学总论];

学科分类号：

07 ; 0710 ; 09 ;

摘要：

Water is of the utmost importance for life and technology. However, a genuinely predictive ab initio model of water has eluded scientists. We demonstrate that a fully ab initio approach, relying on the strongly constrained and appropriately normed (SCAN) density functional, provides such a description of water. SCAN accurately describes the balance among covalent bonds, hydrogen bonds, and van der Waals interactions that dictates the structure and dynamics of liquid water. Notably, SCAN captures the density difference between water and ice Ih at ambient conditions, as well as many important structural, electronic, and dynamic properties of liquid water. These successful predictions of the versatile SCAN functional open the gates to study complex processes in aqueous phase chemistry and the interactions of water with other materials in an efficient, accurate, and predictive, ab initio manner.

引用

页码：10846 / 10851

页数：6

共 59 条

[1] Toward reliable density functional methods without adjustable parameters: The PBE0 model [J].