skip to main content
DOE PAGES title logo U.S. Department of Energy
Office of Scientific and Technical Information

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

Authors:
; ; ; ; ; ; ; ; ;
Publication Date:
Sponsoring Org.:
USDOE
OSTI Identifier:
1389138
Grant/Contract Number:  
SC0008726; AC02-05CH11231
Resource Type:
Publisher's Accepted Manuscript
Journal Name:
Physical Review B
Additional Journal Information:
Journal Name: Physical Review B Journal Volume: 96 Journal Issue: 10; Journal ID: ISSN 2469-9950
Publisher:
American Physical Society
Country of Publication:
United States
Language:
English

Citation Formats

Sun, Zhaoru, Chen, Mohan, Zheng, Lixin, Wang, Jianping, Santra, Biswajit, Shen, Huaze, Xu, Limei, Kang, Wei, Klein, Michael L., and Wu, Xifan. X-ray absorption of liquid water by advanced ab initio methods. United States: N. p., 2017. Web. doi:10.1103/PhysRevB.96.104202.
Sun, Zhaoru, Chen, Mohan, Zheng, Lixin, Wang, Jianping, Santra, Biswajit, Shen, Huaze, Xu, Limei, Kang, Wei, Klein, Michael L., & Wu, Xifan. X-ray absorption of liquid water by advanced ab initio methods. United States. doi:10.1103/PhysRevB.96.104202.
Sun, Zhaoru, Chen, Mohan, Zheng, Lixin, Wang, Jianping, Santra, Biswajit, Shen, Huaze, Xu, Limei, Kang, Wei, Klein, Michael L., and Wu, Xifan. Mon . "X-ray absorption of liquid water by advanced ab initio methods". United States. doi:10.1103/PhysRevB.96.104202.
@article{osti_1389138,
title = {X-ray absorption of liquid water by advanced ab initio methods},
author = {Sun, Zhaoru and Chen, Mohan and Zheng, Lixin and Wang, Jianping and Santra, Biswajit and Shen, Huaze and Xu, Limei and Kang, Wei and Klein, Michael L. and Wu, Xifan},
abstractNote = {},
doi = {10.1103/PhysRevB.96.104202},
journal = {Physical Review B},
number = 10,
volume = 96,
place = {United States},
year = {2017},
month = {9}
}

Journal Article:
Free Publicly Available Full Text
Publisher's Version of Record
DOI: 10.1103/PhysRevB.96.104202

Citation Metrics:
Cited by: 3 works
Citation information provided by
Web of Science

Save / Share:

Works referenced in this record:

Order- N implementation of exact exchange in extended insulating systems
journal, February 2009


Generalized Gradient Approximation Made Simple
journal, October 1996

  • Perdew, John P.; Burke, Kieron; Ernzerhof, Matthias
  • Physical Review Letters, Vol. 77, Issue 18, p. 3865-3868
  • DOI: 10.1103/PhysRevLett.77.3865

Evidence for site-sensitive screening of core holes at the Si and Ge (001) surface
journal, October 1993


Theoretical optical and x-ray spectra of liquid and solid H 2 O
journal, January 2012


Metastable liquid–liquid transition in a molecular model of water
journal, June 2014

  • Palmer, Jeremy C.; Martelli, Fausto; Liu, Yang
  • Nature, Vol. 510, Issue 7505
  • DOI: 10.1038/nature13405

X-Ray Raman Spectroscopic Study of Water in the Condensed Phases
journal, March 2008


Model dielectric matrices for quasiparticle self-energy calculations
journal, February 1988


Ab Initio van der Waals Interactions in Simulations of Water Alter Structure from Mainly Tetrahedral to High-Density-Like
journal, December 2011

  • Møgelhøj, Andreas; Kelkkanen, André K.; Wikfeldt, K. Thor
  • The Journal of Physical Chemistry B, Vol. 115, Issue 48
  • DOI: 10.1021/jp2040345

Accurate Ionization Potentials and Electron Affinities of Acceptor Molecules III: A Benchmark of GW Methods
journal, January 2016

  • Knight, Joseph W.; Wang, Xiaopeng; Gallandi, Lukas
  • Journal of Chemical Theory and Computation, Vol. 12, Issue 2
  • DOI: 10.1021/acs.jctc.5b00871

QUANTUM ESPRESSO: a modular and open-source software project for quantum simulations of materials
journal, September 2009

  • Giannozzi, Paolo; Baroni, Stefano; Bonini, Nicola
  • Journal of Physics: Condensed Matter, Vol. 21, Issue 39, Article No. 395502
  • DOI: 10.1088/0953-8984/21/39/395502

On the phase diagram of water with density functional theory potentials: The melting temperature of ice Ih with the Perdew–Burke–Ernzerhof and Becke–Lee–Yang–Parr functionals
journal, June 2009

  • Yoo, Soohaeng; Zeng, Xiao Cheng; Xantheas, Sotiris S.
  • The Journal of Chemical Physics, Vol. 130, Issue 22
  • DOI: 10.1063/1.3153871

Water as an Active Constituent in Cell Biology
journal, January 2008


Water: A Tale of Two Liquids
journal, April 2016


Microscopic structure of water at elevated pressures and temperatures
journal, March 2013

  • Sahle, C. J.; Sternemann, C.; Schmidt, C.
  • Proceedings of the National Academy of Sciences, Vol. 110, Issue 16
  • DOI: 10.1073/pnas.1220301110

X-Ray Absorption Spectra of Water from First Principles Calculations
journal, May 2006


Liquid-liquid phase transition in water
journal, March 2014

  • Sun, ZhaoRu; Sun, Gang; Chen, YiXuan
  • Science China Physics, Mechanics & Astronomy, Vol. 57, Issue 5
  • DOI: 10.1007/s11433-014-5451-z

Accurate Molecular Van Der Waals Interactions from Ground-State Electron Density and Free-Atom Reference Data
journal, February 2009


Density, structure, and dynamics of water: The effect of van der Waals interactions
journal, January 2011

  • Wang, Jue; Román-Pérez, G.; Soler, Jose M.
  • The Journal of Chemical Physics, Vol. 134, Issue 2
  • DOI: 10.1063/1.3521268

Theoretical approximations to X-ray absorption spectroscopy of liquid water and ice
journal, March 2010

  • Leetmaa, M.; Ljungberg, M. P.; Lyubartsev, A.
  • Journal of Electron Spectroscopy and Related Phenomena, Vol. 177, Issue 2-3
  • DOI: 10.1016/j.elspec.2010.02.004

Effect of Environment on Hydrogen Bond Dynamics in Liquid Water
journal, February 1996


X-ray absorption spectroscopy and X-ray Raman scattering of water and ice; an experimental view
journal, March 2010

  • Nilsson, A.; Nordlund, D.; Waluyo, I.
  • Journal of Electron Spectroscopy and Related Phenomena, Vol. 177, Issue 2-3
  • DOI: 10.1016/j.elspec.2010.02.005

Electronic excitations: density-functional versus many-body Green’s-function approaches
journal, June 2002


Towards an assessment of the accuracy of density functional theory for first principles simulations of water. II
journal, September 2004

  • Schwegler, Eric; Grossman, Jeffrey C.; Gygi, François
  • The Journal of Chemical Physics, Vol. 121, Issue 11
  • DOI: 10.1063/1.1782074

Unified Approach for Molecular Dynamics and Density-Functional Theory
journal, November 1985


A unified formulation of the constant temperature molecular dynamics methods
journal, July 1984

  • Nosé, Shuichi
  • The Journal of Chemical Physics, Vol. 81, Issue 1
  • DOI: 10.1063/1.447334

X-Ray Absorption Signatures of the Molecular Environment in Water and Ice
journal, June 2010


Bethe-Salpeter equation calculations of core excitation spectra
journal, March 2011


Self-Consistent Equations Including Exchange and Correlation Effects
journal, November 1965


Benchmark of G W methods for azabenzenes
journal, December 2012


FinalState Rule vs the BetheSalpeter Equation for DeepCore Xray Absorption Spectra
journal, January 2005


Efficient pseudopotentials for plane-wave calculations
journal, January 1991


Probing the electronic structure of liquid water with many-body perturbation theory
journal, February 2014


X-ray absorption spectra of water within a plane-wave Car-Parrinello molecular dynamics framework
journal, November 2004

  • Cavalleri, Matteo; Odelius, Michael; Nilsson, Anders
  • The Journal of Chemical Physics, Vol. 121, Issue 20
  • DOI: 10.1063/1.1807821

Nosé–Hoover chains: The canonical ensemble via continuous dynamics
journal, August 1992

  • Martyna, Glenn J.; Klein, Michael L.; Tuckerman, Mark
  • The Journal of Chemical Physics, Vol. 97, Issue 4
  • DOI: 10.1063/1.463940

The ionization potential of aqueous hydroxide computed using many-body perturbation theory
journal, July 2014

  • Opalka, Daniel; Pham, Tuan Anh; Sprik, Michiel
  • The Journal of Chemical Physics, Vol. 141, Issue 3
  • DOI: 10.1063/1.4887259

Communication: The effect of dispersion corrections on the melting temperature of liquid water
journal, March 2011

  • Yoo, Soohaeng; Xantheas, Sotiris S.
  • The Journal of Chemical Physics, Vol. 134, Issue 12
  • DOI: 10.1063/1.3573375

The individual and collective effects of exact exchange and dispersion interactions on the ab initio structure of liquid water
journal, August 2014

  • DiStasio, Robert A.; Santra, Biswajit; Li, Zhaofeng
  • The Journal of Chemical Physics, Vol. 141, Issue 8
  • DOI: 10.1063/1.4893377

Tetrahedral structure or chains for liquid water
journal, May 2006

  • Head-Gordon, T.; Johnson, M. E.
  • Proceedings of the National Academy of Sciences, Vol. 103, Issue 21
  • DOI: 10.1073/pnas.0510593103

GW 100: Benchmarking G 0 W 0 for Molecular Systems
journal, November 2015

  • van Setten, Michiel J.; Caruso, Fabio; Sharifzadeh, Sahar
  • Journal of Chemical Theory and Computation, Vol. 11, Issue 12
  • DOI: 10.1021/acs.jctc.5b00453

Role of Non-Hydrogen-Bonded Molecules in the Oxygen K-Edge Spectrum of Ice
journal, March 2010

  • Pylkkänen, Tuomas; Giordano, Valentina M.; Chervin, Jean-Claude
  • The Journal of Physical Chemistry B, Vol. 114, Issue 11
  • DOI: 10.1021/jp912208v

The Structure of the First Coordination Shell in Liquid Water
journal, May 2004


Electronic structure of metal quinoline molecules from G 0 W 0 calculations
journal, June 2014


Toward reliable density functional methods without adjustable parameters: The PBE0 model
journal, April 1999

  • Adamo, Carlo; Barone, Vincenzo
  • The Journal of Chemical Physics, Vol. 110, Issue 13
  • DOI: 10.1063/1.478522

Inhomogeneous Electron Gas
journal, November 1964


Isotope effects in liquid water probed by transmission mode x-ray absorption spectroscopy at the oxygen K-edge
journal, September 2016

  • Schreck, Simon; Wernet, Philippe
  • The Journal of Chemical Physics, Vol. 145, Issue 10
  • DOI: 10.1063/1.4962237

Isotope and Temperature Effects in Liquid Water Probed by X-Ray Absorption and Resonant X-Ray Emission Spectroscopy
journal, January 2008


Structural and Vibrational Properties of Liquid Water from van der Waals Density Functionals
journal, August 2011

  • Zhang, Cui; Wu, Jun; Galli, Giulia
  • Journal of Chemical Theory and Computation, Vol. 7, Issue 10
  • DOI: 10.1021/ct200329e

The influence of temperature and density functional models in ab initio molecular dynamics simulation of liquid water
journal, January 2005

  • VandeVondele, Joost; Mohamed, Fawzi; Krack, Matthias
  • The Journal of Chemical Physics, Vol. 122, Issue 1
  • DOI: 10.1063/1.1828433

Towards an assessment of the accuracy of density functional theory for first principles simulations of water
journal, January 2004

  • Grossman, Jeffrey C.; Schwegler, Eric; Draeger, Erik W.
  • The Journal of Chemical Physics, Vol. 120, Issue 1
  • DOI: 10.1063/1.1630560

First Principles Simulations of the Infrared Spectrum of Liquid Water Using Hybrid Density Functionals
journal, March 2011

  • Zhang, Cui; Donadio, Davide; Gygi, François
  • Journal of Chemical Theory and Computation, Vol. 7, Issue 5
  • DOI: 10.1021/ct2000952

Comparison of x-ray absorption spectra between water and ice: New ice data with low pre-edge absorption cross-section
journal, July 2014

  • Sellberg, Jonas A.; Kaya, Sarp; Segtnan, Vegard H.
  • The Journal of Chemical Physics, Vol. 141, Issue 3
  • DOI: 10.1063/1.4890035

Reliable absorbance measurement of liquid samples in soft X-ray absorption spectroscopy in transmission mode
journal, April 2018

  • Nagasaka, Masanari; Yuzawa, Hayato; Horigome, Toshio
  • Journal of Electron Spectroscopy and Related Phenomena, Vol. 224
  • DOI: 10.1016/j.elspec.2017.05.004

Canonical dynamics: Equilibrium phase-space distributions
journal, March 1985


Calculation of near-edge x-ray-absorption fine structure at finite temperatures: Spectral signatures of hydrogen bond breaking in liquid water
journal, May 2004

  • Hetényi, Balázs; De Angelis, Filippo; Giannozzi, Paolo
  • The Journal of Chemical Physics, Vol. 120, Issue 18
  • DOI: 10.1063/1.1703526

Strategy for finding a reliable starting point for G 0 W 0 demonstrated for molecules
journal, July 2012


Rationale for mixing exact exchange with density functional approximations
journal, December 1996

  • Perdew, John P.; Ernzerhof, Matthias; Burke, Kieron
  • The Journal of Chemical Physics, Vol. 105, Issue 22, p. 9982-9985
  • DOI: 10.1063/1.472933

Benchmark oxygen-oxygen pair-distribution function of ambient water from x-ray diffraction measurements with a wide Q -range
journal, February 2013

  • Skinner, Lawrie B.; Huang, Congcong; Schlesinger, Daniel
  • The Journal of Chemical Physics, Vol. 138, Issue 7
  • DOI: 10.1063/1.4790861

Perspective on the structure of liquid water
journal, November 2011


Enhanced static approximation to the electron self-energy operator for efficient calculation of quasiparticle energies
journal, November 2010


Probing the Local Structure of Liquid Water by X-ray Absorption Spectroscopy†
journal, October 2006

  • Smith, Jared D.; Cappa, Christopher D.; Messer, Benjamin M.
  • The Journal of Physical Chemistry B, Vol. 110, Issue 40
  • DOI: 10.1021/jp063661c

An efficient method for calculating quasiparticle energies in semiconductors
journal, November 1992


Wave-Number-Dependent Dielectric Function of Semiconductors
journal, December 1962