Adaptive molecular decomposition: large-scale quantum chemistry for liquids (Q44545277)

4 December 2017

Adaptive molecular decomposition: large-scale quantum chemistry for liquids (English)

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4 December 2017

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4

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4 December 2017

Tommi T Järvi

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Lars Pastewka

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Lars Pastewka

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author name string

Leonhard Mayrhofer

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4 December 2017

Jussi Polvi

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4 December 2017

Michael Moseler

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4 December 2017

language of work or name

English

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publication date

1 March 2013

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Journal of Chemical Physics

4 December 2017

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4 December 2017

138

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4 December 2017

104108

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4 December 2017

10

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Embedded-atom method: Derivation and application to impurities, surfaces, and other defects in metals

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New empirical approach for the structure and energy of covalent systems

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Embedded density functional theory for covalently bonded and strongly interacting subsystems

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Flexible, ab initio potential, and dipole moment surfaces for water. I. Tests and applications for clusters up to the 22-mer.

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Toward a Universal Water Model: First Principles Simulations from the Dimer to the Liquid Phase

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Assessment of density matrix methods for linear scaling electronic structure calculations.

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Approximating quantum many-body intermolecular interactions in molecular clusters using classical polarizable force fields

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Simplified LCAO Method for the Periodic Potential Problem

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Electronic Population Analysis on LCAO–MO Molecular Wave Functions. I

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Pulse-Gradient Spin-Echo (1)H, (7)Li, and (19)F NMR Diffusion and Ionic Conductivity Measurements of 14 Organic Electrolytes Containing LiN(SO2CF3)2.

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Quantum chemistry and molecular dynamics simulation study of dimethyl carbonate: ethylene carbonate electrolytes doped with LiPF6.

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Ab initio molecular dynamics simulations of the initial stages of solid-electrolyte interphase formation on lithium ion battery graphitic anodes

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Generalized Gradient Approximation Made Simple

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Pseudopotentials that work: From H to Pu

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Theoretical studies to understand surface chemistry on carbon anodes for lithium-ion batteries: reduction mechanisms of ethylene carbonate

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GROMACS 4: Algorithms for Highly Efficient, Load-Balanced, and Scalable Molecular Simulation

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Canonical sampling through velocity rescaling

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Particle mesh Ewald: An N⋅log(N) method for Ewald sums in large systems

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The SIESTA method forab initioorder-Nmaterials simulation

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Norm-Conserving Pseudopotentials

21 January 2018

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Evaluation of the Electrostatically Embedded Many-Body Expansion and the Electrostatically Embedded Many-Body Expansion of the Correlation Energy by Application to Low-Lying Water Hexamers

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Molecular dynamics with coupling to an external bath

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A generalization of the charge equilibration method for nonmetallic materials

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Toward a Practical Method for Adaptive QM/MM Simulations

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Accurate Static and Dynamic Properties of Liquid Electrolytes for Li-Ion Batteries from ab initio Molecular Dynamics

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21 January 2018

Identifiers

DOI

10.1063/1.4793708

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4 December 2017

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