density functional theory 1electronic structure 1high-performance computing 1open-source software 1plane-wave methods 1pseudopotentials 1
From the 1 of 668 papers with an AI index.
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Showing 2011 · cond-mat.mtrl-sciShow all
3 papers · 2 filters
cond-mat.mtrl-sci2011★ 4 cited
Variational Minimization of Orbital-dependent Density Functionals
Cheol-Hwan Park, Andrea Ferretti, Ismaila Dabo +2
Functionals that strive to correct for such self-interaction errors, such as those obtained by imposing the Perdew-Zunger self-interaction correction or the generalized Koopmans' c…
cond-mat.mtrl-sci2011★ 2 cited
Molecular Simulations of Shock to Detonation Transition in Nitromethane
J. -B. Maillet, G. Vallverdu, N. Desbiens +1
An extension of the model described in a previous work of Maillet, Soulard and Stoltz based on a Dissipative Particule Dynamics is presented and applied to liquid nitromethane. Lar…
cond-mat.mtrl-sci2011★ 22 cited
Electronic levels and electrical response of periodic molecular structures from plane-wave orbital-dependent calculations
Yanli Li, Ismaila Dabo
Plane-wave electronic-structure predictions based upon orbital-dependent density-functional theory (OD-DFT) approximations, such as hybrid density-functional methods and self-inter…