Linear-scaling calculation of Hartree-Fock exchange energy with non-orthogonal generalised Wannier functions.
about
Self-consistent implementation of meta-GGA functionals for the ONETEP linear-scaling electronic structure package.TINKTEP: A fully self-consistent, mutually polarizable QM/MM approach based on the AMOEBA force field.Approaching the basis set limit for DFT calculations using an environment-adapted minimal basis with perturbation theory: Formulation, proof of concept, and a pilot implementation.Linear-scaling density functional simulations of the effect of crystallographic structure on the electronic and optical properties of fullerene solvates.Periodic boundary conditions for QM/MM calculations: Ewald summation for extended Gaussian basis sets.
P2860
Linear-scaling calculation of Hartree-Fock exchange energy with non-orthogonal generalised Wannier functions.
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name
Linear-scaling calculation of ...... generalised Wannier functions.
@en
Linear-scaling calculation of ...... generalised Wannier functions.
@nl
type
label
Linear-scaling calculation of ...... generalised Wannier functions.
@en
Linear-scaling calculation of ...... generalised Wannier functions.
@nl
prefLabel
Linear-scaling calculation of ...... generalised Wannier functions.
@en
Linear-scaling calculation of ...... generalised Wannier functions.
@nl
P2860
P356
P1476
Linear-scaling calculation of ...... generalised Wannier functions.
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P2093
P2860
P304
P356
10.1063/1.4832338
P407
P577
2013-12-01T00:00:00Z