Kohn-Sham Density Functional Theory Electronic Structure Calculations with Linearly Scaling Computational Time and Memory Usage.
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Open source molecular modelingHow Large Should the QM Region Be in QM/MM Calculations? The Case of Catechol O-MethyltransferaseFast, accurate evaluation of exact exchange: The occ-RI-K algorithmParametrization of an Orbital-Based Linear-Scaling Quantum Force Field for Noncovalent Interactions.Intermediate electrostatic field for the elongation method.Linear-scaling calculation of Hartree-Fock exchange energy with non-orthogonal generalised Wannier functions.An atomic orbital-based formulation of the complete active space self-consistent field method on graphical processing units.Performance of dispersion-corrected density functional theory for the interactions in ionic liquids.Communication: A difference density picture for the self-consistent field ansatz.Variationally localized search direction method for constrained optimization of non-orthogonal, localized orbitals in electronic structure calculations.Communication: Embedded fragment stochastic density functional theory.Next generation extended Lagrangian first principles molecular dynamics.Many-body expansion of the Fock matrix in the fragment molecular orbital method.Shift-and-invert parallel spectral transformation eigensolver: Massively parallel performance for density-functional based tight-binding.The ratio and topology effects of benzodithiophene donor-benzooxadiazole acceptor fragments on the optoelectronic properties of donor molecules toward solar cell materials.Canonical density matrix perturbation theory.A third-generation density-functional-theory-based method for calculating canonical molecular orbitals of large molecules.An efficient linear scaling procedure for constructing localized orbitals of large molecules based on the one-particle density matrix.Self-averaging stochastic Kohn-Sham density-functional theory.Elucidating the fundamental forces in protein crystal formation: the case of crambin.Real-time quantum chemistryHONPAS: A linear scaling open-source solution for large system simulations
P2860
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P2860
Kohn-Sham Density Functional Theory Electronic Structure Calculations with Linearly Scaling Computational Time and Memory Usage.
description
2010 nî lūn-bûn
@nan
2010年の論文
@ja
2010年論文
@yue
2010年論文
@zh-hant
2010年論文
@zh-hk
2010年論文
@zh-mo
2010年論文
@zh-tw
2010年论文
@wuu
2010年论文
@zh
2010年论文
@zh-cn
name
Kohn-Sham Density Functional T ...... ational Time and Memory Usage.
@en
type
label
Kohn-Sham Density Functional T ...... ational Time and Memory Usage.
@en
prefLabel
Kohn-Sham Density Functional T ...... ational Time and Memory Usage.
@en
P2093
P356
P1476
Kohn-Sham Density Functional T ...... ational Time and Memory Usage.
@en
P2093
Elias Rudberg
Emanuel H Rubensson
Paweł Sałek
P304
P356
10.1021/CT100611Z
P577
2010-12-30T00:00:00Z