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Analytical gradients for subsystem density functional theory within the slater-function-based amsterdam density functional program.Laplacian-dependent models of the kinetic energy density: Applications in subsystem density functional theory with meta-generalized gradient approximation functionals.Modeling adsorbate-induced property changes of carbon nanotubes.Serenity: A subsystem quantum chemistry program.Orthogonality of embedded wave functions for different states in frozen-density embedding theory.No need for external orthogonality in subsystem density-functional theory.
P2860
description
im Juli 2015 veröffentlichter wissenschaftlicher Artikel
@de
wetenschappelijk artikel
@nl
наукова стаття, опублікована в липні 2015
@uk
name
Part and whole in wavefunction/DFT embedding
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Part and whole in wavefunction/DFT embedding
@nl
type
label
Part and whole in wavefunction/DFT embedding
@en
Part and whole in wavefunction/DFT embedding
@nl
prefLabel
Part and whole in wavefunction/DFT embedding
@en
Part and whole in wavefunction/DFT embedding
@nl
P2860
P1476
Part and whole in wavefunction/DFT embedding
@en
P2093
Thomas Dresselhaus
P2860
P2888
P356
10.1007/S00214-015-1697-4
P577
2015-07-24T00:00:00Z