X-ray absorption of liquid water by advanced ab initio methods

被引：9

作者：

Sun, Zhaoru ^{[1
]}

Chen, Mohan ^{[1
]}

Zheng, Lixin ^{[1
]}

Wang, Jianping ^{[1
]}

Santra, Biswajit ^{[2
]}

Shen, Huaze ^{[3
]}

Xu, Limei ^{[3
]}

Kang, Wei ^{[4
]}

Klein, Michael L. ^{[1
,5
,6
]}

Wu, Xifan ^{[1
,6
]}

机构：

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

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

[3] Peking Univ, Sch Phys, Int Ctr Quantum Mat, Beijing 100871, Peoples R China

[4] Peking Univ, Coll Engn, Beijing 100871, Peoples R China

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

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

来源：

PHYSICAL REVIEW B | 2017年 / 96卷 / 10期

基金：

美国国家科学基金会;

关键词：

1ST PRINCIPLES SIMULATIONS; DENSITY-FUNCTIONAL THEORY; MOLECULAR-DYNAMICS; TEMPERATURE; TRANSITION; ACCURACY; SPECTRUM; CHAINS; MODEL;

D O I：

10.1103/PhysRevB.96.104202

中图分类号：

T [工业技术];

学科分类号：

08 ;

摘要：

Oxygen K-edge x-ray absorption spectra of liquid water are computed based on configurations from advanced ab initio molecular dynamics simulations, as well as an electron excitation theory from the GW method. One the one hand, the molecular structures of liquid water are accurately predicted by including both van der Waals interactions and a hybrid functional (PBE0). On the other hand, the dynamic screening effects on electron excitation are approximately described by the recently developed enhanced static Coulomb-hole and screened-exchange approximation of W. Kang and M. S. Hybertsen [Phys. Rev. B 82, 195108 (2010)]. The resulting spectra of liquid water are in better quantitative agreement with the experimental spectra due to the softened hydrogen bonds and the slightly broadened spectra originating from the better screening model.

引用

页数：9

共 70 条

[61] The influence of temperature and density functional models in ab initio molecular dynamics simulation of liquid water -: art. no. 014515 [J].