scholarly journals Liquid Water through Density-Functional Molecular Dynamics: Plane-Wave vs Atomic-Orbital Basis Sets

2016 ◽  
Vol 12 (8) ◽  
pp. 3456-3462 ◽  
Author(s):  
Giacomo Miceli ◽  
Jürg Hutter ◽  
Alfredo Pasquarello
Keyword(s):  
Molecular Dynamics ◽  
Plane Wave ◽  
Liquid Water ◽  
Density Functional ◽  
Atomic Orbital ◽  
Basis Sets ◽  
Orbital Basis

scholarly journals Analysis of atomic orbital basis sets from the projection of plane-wave results

1996 ◽  
Vol 8 (21) ◽  
pp. 3859-3880 ◽  
Author(s):  
Daniel Sánchez-Portal ◽  
Emilio Artacho ◽  
José M Soler
Keyword(s):  
Plane Wave ◽  
Atomic Orbital ◽  
Basis Sets ◽  
Orbital Basis

Consistent structures and interactions by density functional theory with small atomic orbital basis sets

2015 ◽  
Vol 143 (5) ◽  
pp. 054107 ◽  
Author(s):  
Stefan Grimme ◽  
Jan Gerit Brandenburg ◽  
Christoph Bannwarth ◽  
Andreas Hansen
Keyword(s):  
Density Functional Theory ◽  
Density Functional ◽  
Atomic Orbital ◽  
Basis Sets ◽  
Functional Theory ◽  
Orbital Basis

scholarly journals The accurate calculation of the band gap of liquid water by means of GW corrections applied to plane-wave density functional theory molecular dynamics simulations

2015 ◽  
Vol 17 (1) ◽  
pp. 365-375 ◽  
Author(s):  
Changming Fang ◽  
Wun-Fan Li ◽  
Rik S. Koster ◽  
Jiří Klimeš ◽  
Alfons van Blaaderen ◽  
...  
Keyword(s):  
Molecular Dynamics ◽  
Density Functional Theory ◽  
Plane Wave ◽  
Aqueous Solutions ◽  
Molecular Dynamics Simulations ◽  
Liquid Water ◽  
Density Functional ◽  
Accurate Calculation ◽  
Functional Theory ◽  
Dynamics Simulations

Knowledge about the intrinsic electronic properties of water is imperative for understanding the behaviour of aqueous solutions that are used throughout biology, chemistry, physics, and industry.

scholarly journals Models of the interaction of metal tips with insulating surfaces

2012 ◽  
Vol 3 ◽  
pp. 329-335 ◽  
Author(s):  
Thomas Trevethan ◽  
Matthew Watkins ◽  
Alexander L Shluger
Keyword(s):  
Plane Wave ◽  
Density Functional ◽  
Metal Cluster ◽  
Density Functional Theory Calculations ◽  
Basis Sets ◽  
Constant Frequency ◽  
Force Microscopy ◽  
Insulating Surfaces ◽  
Atomic Force ◽  
Tip Model

We present the results of atomistic simulations of metallic atomic-force-microscopy tips interacting with ionic substrates, with atomic resolution. Chromium and tungsten tips are used to image the NaCl(001) and MgO(001) surfaces. The interaction of the tips with the surface is simulated by using density-functional-theory calculations employing a mixed Gaussian and plane-wave basis and cluster-tip models. In each case, the apex of the metal cluster interacts more attractively with anions in the surfaces than with cations, over the range of typical imaging distances, which leads to these sites being imaged as raised features (bright) in constant-frequency-shift images. We compare the results of the interaction of a chromium tip with the NaCl surface, with calculations employing exclusively plane-wave basis sets and a fully periodic tip model, and demonstrate that the electronic structure of the tip model employed can have a significant quantitative effect on calculated forces when the tip and surface are clearly separated.

scholarly journals Using a monomer potential energy surface to perform approximate path integral molecular dynamics simulation of ab initio water at near-zero added cost

2019 ◽  
Vol 21 (1) ◽  
pp. 409-417 ◽  
Author(s):  
Daniel C. Elton ◽  
Michelle Fritz ◽  
Marivi Fernández-Serra
Keyword(s):  
Molecular Dynamics ◽  
Density Functional Theory ◽  
Molecular Dynamics Simulation ◽  
Potential Energy ◽  
Path Integral ◽  
Liquid Water ◽  
Density Functional ◽  
Energy Surface ◽  
Dynamics Simulation ◽  
Functional Theory

We present a new approximate method for doing path integral molecular dynamics simulation with density functional theory and show the utility of the method for liquid water.

Atomic orbital basis sets for use with effective core potentials

2000 ◽  
Vol 77 (2) ◽  
pp. 516-520 ◽  
Author(s):  
J.-P. Blaudeau ◽  
S. R. Brozell ◽  
S. Matsika ◽  
Z. Zhang ◽  
R. M. Pitzer
Keyword(s):  
Atomic Orbital ◽  
Basis Sets ◽  
Orbital Basis ◽  
Effective Core Potentials

Time-Dependent Density Functional Theory Molecular Dynamics Simulations of Liquid Water Radiolysis

ChemPhysChem ◽  
2008 ◽  
Vol 9 (14) ◽  
pp. 2099-2103 ◽  
Author(s):  
Ivano Tavernelli ◽  
Marie-Pierre Gaigeot ◽  
Rodolphe Vuilleumier ◽  
Carlos Stia ◽  
Marie-Anne Hervé du Penhoat ◽  
...  
Keyword(s):  
Molecular Dynamics ◽  
Density Functional Theory ◽  
Molecular Dynamics Simulations ◽  
Liquid Water ◽  
Density Functional ◽  
Time Dependent ◽  
Water Radiolysis ◽  
Functional Theory ◽  
Dynamics Simulations ◽  
Dependent Density
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