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Isobaric-Isothermal Molecular Dynamics Utilizing Density Functional Theory: An Assessment of the Structure and Density of Water at Near-Ambient Conditions

Journal Article · · Journal of Physical Chemistry. B, Condensed Matter, Materials, Surfaces, Interfaces and Biophysical Chemistry
DOI:https://doi.org/10.1021/jp901990u· OSTI ID:980890
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We present herein a comprehensive density functional theory study toward assessing the accuracy of two popular gradient-corrected exchange correlation functionals on the structure and density of liquid water at near ambient conditions in the isobaric-isothermal ensemble. Our results indicate that both PBE and BLYP functionals under predict the density and over structure the liquid. Adding the dispersion correction due to Grimme(1, 2) improves the predicted densities for both BLYP and PBE in a significant manner. Moreover, the addition of the dispersion correction for BLYP yields an oxygen-oxygen radial distribution function in excellent agreement with experiment. Thus, we conclude that one can obtain a very satisfactory model for water using BLYP and a correction for dispersion.
Research Organization:
Lawrence Livermore National Laboratory (LLNL), Livermore, CA
Sponsoring Organization:
USDOE
DOE Contract Number:
W-7405-ENG-48
OSTI ID:
980890
Report Number(s):
LLNL-JRNL-411122
Journal Information:
Journal of Physical Chemistry. B, Condensed Matter, Materials, Surfaces, Interfaces and Biophysical Chemistry, Journal Name: Journal of Physical Chemistry. B, Condensed Matter, Materials, Surfaces, Interfaces and Biophysical Chemistry Journal Issue: 35 Vol. 113; ISSN 1520-6106
Country of Publication:
United States
Language:
English

References (49)

The influence of temperature and density functional models in ab initio molecular dynamics simulation of liquid water journal January 2005
An ab Initio Molecular Dynamics Study of the Aqueous Liquid-Vapor Interface journal January 2004
Role of Repulsive Forces in Determining the Equilibrium Structure of Simple Liquids journal June 1971
Vapor–liquid equilibria of water from first principles: comparison of density functionals and basis sets journal November 2006
The radial distribution functions of water and ice from 220 to 673 K and at pressures up to 400 MPa journal August 2000
Generalized Gradient Approximation Made Simple journal October 1996
Site–site pair correlation functions of water from 25 to 400 °C: Revised analysis of new and old diffraction data journal January 1997
Constant-pressure equations of motion journal September 1986
A hybrid Gaussian and plane wave density functional scheme journal October 1997
Accurate description of van der Waals complexes by density functional theory including empirical corrections journal January 2004
Separable dual-space Gaussian pseudopotentials journal July 1996
Gaussian basis sets for accurate calculations on molecular systems in gas and condensed phases journal September 2007
Invariant molecular-dynamics approach to structural phase transitions journal August 1991
NpT -ensemble Monte Carlo calculations for binary liquid mixtures journal January 1972
Quantum effects in liquid water: Path-integral simulations of a flexible and polarizable ab initio model journal October 2001
Constant pressure molecular dynamics algorithms journal September 1994
Structure of liquid water at ambient temperature from ab initio molecular dynamics performed in the complete basis set limit journal October 2006
Density-functional theory of macroscopic stress: Gradient-corrected calculations for crystalline Se journal August 1994
High-pressure elastic properties of major materials of Earth's mantle from first principles journal November 2001
Crystal structure transformations in SiO2 from classical and ab initio metadynamics journal July 2006
Simulating Fluid-Phase Equilibria of Water from First Principles † journal January 2006
On the classical statistical mechanics of non-Hamiltonian systems journal January 1999
Explicit reversible integrators for extended systems dynamics journal April 1996
A five-site model for liquid water and the reproduction of the density anomaly by rigid, nonpolarizable potential functions journal May 2000
What can x-ray scattering tell us about the radial distribution functions of water? journal November 2000
A unified formulation of the constant temperature molecular dynamics methods journal July 1984
Perturbation Theory and Equation of State for Fluids: The Square‐Well Potential journal October 1967
Importance of van der Waals Interactions in Liquid Water journal January 2009
Novel Configurational-Bias Monte Carlo Method for Branched Molecules. Transferable Potentials for Phase Equilibria. 2. United-Atom Description of Branched Alkanes journal May 1999
Crystal Structure and Pair Potentials: A Molecular-Dynamics Study journal October 1980
Polymorphs of Alumina Predicted by First Principles: Putting Pressure on the Ruby Pressure Scale journal December 1996
Configurational bias Monte Carlo: a new sampling scheme for flexible chains journal January 1992
Density-functional exchange-energy approximation with correct asymptotic behavior journal September 1988
Quickstep: Fast and accurate density functional calculations using a mixed Gaussian and plane waves approach journal April 2005
A high-quality x-ray scattering experiment on liquid water at ambient conditions journal November 2000
Isobaric-Isothermal Monte Carlo Simulations from First Principles: Application to Liquid Water at Ambient Conditions journal September 2005
First-principles modelling of Earth and planetary materials at high pressures and temperatures journal July 2006
Evaluation of exchange-correlation energy, potential, and stress journal October 2001
Constant pressure molecular dynamics for molecular systems journal December 1983
Liquid Water from First Principles:  Investigation of Different Sampling Approaches journal August 2004
Dispersion corrections to density functionals for water aromatic interactions journal February 2004
Development of Polarizable Water Force Fields for Phase Equilibrium Calculations journal March 2000
Development of the Colle-Salvetti correlation-energy formula into a functional of the electron density journal January 1988
Anisotropy of Earth's D″ layer and stacking faults in the MgSiO3 post-perovskite phase journal December 2005
Molecular dynamics simulations at constant pressure and/or temperature journal February 1980
Ab initio simulation of the equation of state and kinetics of shocked water journal March 2009
Constant pressure-constant temperature molecular dynamics: a correct constrained NPT ensemble using the molecular virial journal March 2003
Towards an assessment of the accuracy of density functional theory for first principles simulations of water journal January 2004
A Liouville-operator derived measure-preserving integrator for molecular dynamics simulations in the isothermal–isobaric ensemble journal April 2006

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Related Subjects

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CHEMISTRY
71 CLASSICAL AND QUANTUM MECHANICS
GENERAL PHYSICS
74 ATOMIC AND MOLECULAR PHYSICS
75 CONDENSED MATTER PHYSICS
SUPERCONDUCTIVITY AND SUPERFLUIDITY
ACCURACY
AGREEMENTS
CHARGES
CORRECTIONS
CORRELATIONS
DENSITY
DISPERSIONS
DYNAMICS
FUNCTIONALS
FUNCTIONS
LIQUIDS
SPATIAL DISTRIBUTION
WATER
YIELDS