Journal ArticleDOI
Dipolar correlations and the dielectric permittivity of water.
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A first-principles, parameter-free, generalization of Kirkwood's phenomenological theory is formulated that is in good agreement with experiment on the static dielectric properties of liquid and solid water.Abstract:
The static dielectric properties of liquid and solid water are investigated within linear response theory in the context of ab initio molecular dynamics. Using maximally localized Wannier functions to treat the macroscopic polarization we formulate a first-principles, parameter-free, generalization of Kirkwood's phenomenological theory. Our calculated static permittivity is in good agreement with experiment. Two effects of the hydrogen bonds, i.e., a significant increase of the average local moment and a local alignment of the molecular dipoles, contribute in almost equal measure to the unusually large dielectric constant of water.read more
Citations
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Maximally-localized Wannier Functions: Theory and Applications
TL;DR: In this paper, the authors present a survey of the use of Wannier functions in the context of electronic-structure theory, including their applications in analyzing the nature of chemical bonding, or as a local probe of phenomena related to electric polarization and orbital magnetization.
Journal ArticleDOI
Simulating water with rigid non-polarizable models: a general perspective
Carlos Vega,José L. F. Abascal +1 more
TL;DR: A test is proposed in which 17 properties of water, from the vapour and liquid to the solid phases, are taken into account to evaluate the performance of a water model, being quantitative and selecting properties from all phases of water can be useful in the future to identify progress in the modelling of water.
Journal ArticleDOI
Perspective: How good is DFT for water?
TL;DR: In this article, a review of Kohn-Sham density functional theory for describing aqueous systems of all kinds, including those important in chemistry, surface science, biology, and the earth sciences, is presented.
Journal ArticleDOI
The mechanism of proton conduction in phosphoric acid
TL;DR: An ab initio molecular dynamics study is presented that reveals, for the first time, the microscopic mechanism of this high proton conductivity ineat liquid phosphoric acid.
Journal ArticleDOI
Accounting for electronic polarization in non-polarizable force fields
TL;DR: This model explains why a neglect of electronic solvation energy in non-polarizable simulations with un-scaled charges can produce a correct result, and provides important insights into the nature of the effective parameters, which is crucial when the computational models of liquid water are used for simulations in different environments, such as proteins, or for interaction with solutes.
References
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Journal ArticleDOI
Generalized Gradient Approximation Made Simple
TL;DR: A simple derivation of a simple GGA is presented, in which all parameters (other than those in LSD) are fundamental constants, and only general features of the detailed construction underlying the Perdew-Wang 1991 (PW91) GGA are invoked.
Journal ArticleDOI
Unified Approach for Molecular Dynamics and Density-Functional Theory
Roberto Car,Michele Parrinello +1 more
TL;DR: In this article, a unified scheme combining molecular dynamics and density-functional theory is presented, which makes possible the simulation of both covalently bonded and metallic systems and permits the application of density functional theory to much larger systems than previously feasible.
Journal ArticleDOI
Maximally localized generalized Wannier functions for composite energy bands
Nicola Marzari,David Vanderbilt +1 more
TL;DR: In this paper, a method for determining the optimally localized set of generalized Wannier functions associated with a set of Bloch bands in a crystalline solid is presented, which is suitable for use in connection with conventional electronic-structure codes.
Journal ArticleDOI
Norm-Conserving Pseudopotentials
TL;DR: In this article, a simple procedure to extract pseudopotentials from ab initio atomic calculations is presented, which yield exact eigenvalues and nodeless eigenfunctions which agree with atomic wave functions beyond a chosen radius.
Journal ArticleDOI
A Theory of Water and Ionic Solution, with Particular Reference to Hydrogen and Hydroxyl Ions
J. D. Bernal,R. H. Fowler +1 more
TL;DR: In this paper, the spectral and x-ray properties of water and ionic solutions have been deduced quantitatively in good agreement with experiment using a model of the water molecule derived from spectral and X-ray data.