Journal ArticleDOI
Liquid Water from First Principles: Investigation of Different Sampling Approaches
I-Feng W. Kuo,Christopher J. Mundy,Matthew J. McGrath,J. Ilja Siepmann,Joost VandeVondele,Michiel Sprik,Jiirg Hutter,Bin Chen,Michael L. Klein,Fawzi Mohamed,Matthias Krack,Michele Parrinello +11 more
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In this article, a series of first principles molecular dynamics and Monte Carlo simulations were carried out for liquid water to investigate the reproducibility of different sampling approaches, including Car−Parrinello and Born−Oppenheimer simulations.Abstract:
A series of first principles molecular dynamics and Monte Carlo simulations were carried out for liquid water to investigate the reproducibility of different sampling approaches. These simulations include Car−Parrinello molecular dynamics simulations using the program cpmd with different values of the fictitious electron mass in the microcanonical and canonical ensembles, Born−Oppenheimer molecular dynamics using the programs cpmd and cp2k in the microcanonical ensemble, and Metropolis Monte Carlo using cp2k in the canonical ensemble. With the exception of one simulation for 128 water molecules, all other simulations were carried out for systems consisting of 64 molecules. Although the simulations yield somewhat fortuitous agreement in structural properties, analysis of other properties demonstrate that one should exercise caution when assuming the reproducibility of Car−Parrinello and Born−Oppenheimer molecular dynamics simulations for small system sizes in the microcanonical ensemble. In contrast, the m...read more
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Journal ArticleDOI
QUICKSTEP: Fast and accurate density functional calculations using a mixed Gaussian and plane waves approach
Joost VandeVondele,Matthias Krack,Fawzi Mohamed,Michele Parrinello,Thomas Chassaing,Jürg Hutter +5 more
TL;DR: It is shown how derivatives of the GPW energy functional, namely ionic forces and the Kohn–Sham matrix, can be computed in a consistent way and the computational cost is scaling linearly with the system size, even for condensed phase systems of just a few tens of atoms.
Journal ArticleDOI
Gaussian basis sets for accurate calculations on molecular systems in gas and condensed phases.
Joost VandeVondele,Jürg Hutter +1 more
TL;DR: A library of Gaussian basis sets that has been specifically optimized to perform accurate molecular calculations based on density functional theory and can be used in first principles molecular dynamics simulations and is well suited for linear scaling calculations.
Journal ArticleDOI
cp2k: atomistic simulations of condensed matter systems
TL;DR: The main capabilities of cp2k are summarized, and with recent applications the science cp2K has enabled in the field of atomistic simulation are illustrated.
Journal ArticleDOI
Proton transfer 200 years after von Grotthuss: insights from ab initio simulations.
TL;DR: Several systems of seemingly quite different nature and of increasing complexity, such as Grotthuss diffusion in water, excited-state proton-transfer in solution, phase transitions in ice, and protonated water networks in the membrane protein bacteriorhodopsin, are discussed in the realms of a unifying viewpoint.
Journal ArticleDOI
Force Field Benchmark of Organic Liquids: Density, Enthalpy of Vaporization, Heat Capacities, Surface Tension, Isothermal Compressibility, Volumetric Expansion Coefficient, and Dielectric Constant
Carl Caleman,Paul J. van Maaren,Minyan Hong,Jochen S. Hub,Luciano T. Costa,David van der Spoel +5 more
TL;DR: A benchmark for force fields is devised in order to test the ability of existing force fields to reproduce some key properties of organic liquids, namely, the density, enthalpy of vaporization, the surface tension, the heat capacity at constant volume and pressure, the isothermal compressibility, the volumetric expansion coefficient, and the static dielectric constant.
References
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