Ab Initio Hydrodynamics via Atomistic Simulation

Atomistic simulation and ab initio study of the defect structure of spinel-related Li0.5−0.5xMgxFe2.5−0.5xO4

Materials Research Bulletin ◽

10.1016/j.materresbull.2012.08.048 ◽

2012 ◽

Vol 47 (12) ◽

pp. 3995-4000 ◽

Cited By ~ 6

Author(s):

H.M. Widatallah ◽

E.A. Moore ◽

A.A. Babo ◽

M.S. Al-Barwani ◽

M. Elzain

Keyword(s):

Ab Initio ◽

Defect Structure ◽

Atomistic Simulation ◽

Ab Initio Study

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Modeling a Liquid Crystal Dynamics by Atomistic Simulation with an Ab Initio Derived Force Field

The Journal of Physical Chemistry B ◽

10.1021/jp0542930 ◽

2006 ◽

Vol 110 (6) ◽

pp. 2847-2854 ◽

Cited By ~ 15

Author(s):

Luca De Gaetani ◽

Giacomo Prampolini ◽

Alessandro Tani

Keyword(s):

Liquid Crystal ◽

Force Field ◽

Ab Initio ◽

Atomistic Simulation ◽

Crystal Dynamics

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A combined ab initio and atomistic simulation study of the surface and interfacial structures and energies of hydrated scheelite: introducing a CaWO4 potential model

Surface Science ◽

10.1016/s0039-6028(03)00362-5 ◽

2003 ◽

Vol 531 (2) ◽

pp. 159-176 ◽

Cited By ~ 45

Author(s):

T.G. Cooper ◽

N.H. de Leeuw

Keyword(s):

Ab Initio ◽

Simulation Study ◽

Atomistic Simulation ◽

Potential Model ◽

Interfacial Structures

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Ab initio and atomistic simulation of local structure and defect segregation on the tilt grain boundaries in silicon

Journal of Applied Physics ◽

10.1063/1.4932203 ◽

2015 ◽

Vol 118 (13) ◽

pp. 135704 ◽

Cited By ~ 8

Author(s):

Vitaly Yu. Lazebnykh ◽

Andrey S. Mysovsky

Keyword(s):

Ab Initio ◽

Grain Boundaries ◽

Local Structure ◽

Atomistic Simulation

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Continuum-atomistic simulation of picosecond laser heating of copper with electron heat capacity from ab initio calculation

Chemical Physics Letters ◽

10.1016/j.cplett.2016.02.003 ◽

2016 ◽

Vol 648 ◽

pp. 109-113 ◽

Cited By ~ 5

Author(s):

Pengfei Ji ◽

Yuwen Zhang

Keyword(s):

Heat Capacity ◽

Ab Initio ◽

Laser Heating ◽

Ab Initio Calculation ◽

Atomistic Simulation ◽

Picosecond Laser ◽

Electron Heat Capacity ◽

Electron Heat

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Ab initio band theory approach to electron energy loss near edge structures

Proceedings, annual meeting, Electron Microscopy Society of America ◽

10.1017/s0424820100104595 ◽

1988 ◽

Vol 46 ◽

pp. 506-507

Author(s):

Xudong Weng ◽

O.F. Sankey ◽

Peter Rez

Keyword(s):

Ab Initio ◽

Local Density ◽

Interpolation Method ◽

Atomic Orbital ◽

Plane Waves ◽

Large Set ◽

Theory Approach ◽

Band Theory ◽

Atomic Orbitals ◽

Pseudopotential Calculations

Single electron band structure techniques have been applied successfully to the interpretation of the near edge structures of metals and other materials. Among various band theories, the linear combination of atomic orbital (LCAO) method is especially simple and interpretable. The commonly used empirical LCAO method is mainly an interpolation method, where the energies and wave functions of atomic orbitals are adjusted in order to fit experimental or more accurately determined electron states. To achieve better accuracy, the size of calculation has to be expanded, for example, to include excited states and more-distant-neighboring atoms. This tends to sacrifice the simplicity and interpretability of the method.In this paper. we adopt an ab initio scheme which incorporates the conceptual advantage of the LCAO method with the accuracy of ab initio pseudopotential calculations. The so called pscudo-atomic-orbitals (PAO's), computed from a free atom within the local-density approximation and the pseudopotential approximation, are used as the basis of expansion, replacing the usually very large set of plane waves in the conventional pseudopotential method. These PAO's however, do not consist of a rigorously complete set of orthonormal states.

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