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Trends in template/fragment-free protein structure predictionMolecular-orbital-free algorithm for excited states in time-dependent perturbation theory.Auxiliary basis expansions for large-scale electronic structure calculations.Fast, accurate evaluation of exact exchange: The occ-RI-K algorithmIntermediate electrostatic field for the elongation method.Dual-basis second-order Moller-Plesset perturbation theory: A reduced-cost reference for correlation calculations.Ab initio quantum mechanical models of peptide helices and their vibrational spectra.Hartree-Fock calculations with linearly scaling memory usage.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.Iterative stochastic subspace self-consistent field method.Ab initio linear scaling response theory: electric polarizability by perturbed projection.On the full exploitation of symmetry in periodic (as well as molecular) self-consistent-field ab initio calculations.Efficient implementation of the three-dimensional reference interaction site model method in the fragment molecular orbital method.An overlap fitted chain of spheres exchange method.A reduced-scaling density matrix-based method for the computation of the vibrational Hessian matrix at the self-consistent field level.Hartree-Fock and Kohn-Sham time-dependent response theory in a second-quantization atomic-orbital formalism suitable for linear scaling.Parallel algorithm for the computation of the Hartree-Fock exchange matrix: gas phase and periodic parallel ONX.Nonorthogonal density-matrix perturbation theory.Higher-order response in O(N) by perturbed projection.Linear scaling computation of the Fock matrix. VII. Periodic density functional theory at the Gamma point.Linear scaling computation of the Fock matrix. VII. Parallel computation of the Coulomb matrix.Density matrix purification with rigorous error control.Linear scaling calculation of band edge states and doped semiconductors.Linear-scaling implementation of molecular electronic self-consistent field theory.Energy gradients with respect to atomic positions and cell parameters for the Kohn-Sham density-functional theory at the Gamma point.Spin-unrestricted linear-scaling electronic structure theory and its application to magnetic carbon-doped boron nitride nanotubes.Gradient-based direct normal-mode analysis.Comparison of two genres for linear scaling in density functional theory: purification and density matrix minimization methods.Linear scaling computation of the Fock matrix. V. Hierarchical Cubature for numerical integration of the exchange-correlation matrixLinear scaling computation of the Fock matrix. II. Rigorous bounds on exchange integrals and incremental Fock buildLinear scaling computation of the Fock matrix. IV. Multipole accelerated formation of the exchange matrixLong-range effects in optimizing the geometry of stereoregular polymers?IV: Explicit determination of the helical angleLong-range effects in optimizing the geometry of stereoregular polymers. I. FormalismReal-time quantum chemistryPrediction of electron paramagnetic resonance g values using coupled perturbed Hartree–Fock and Kohn–Sham theoryLinear scaling electronic structure calculations with numerical atomic basis set
P2860
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P2860
description
im April 1997 veröffentlichter wissenschaftlicher Artikel
@de
wetenschappelijk artikel
@nl
наукова стаття, опублікована у квітні 1997
@uk
name
Linear scaling computation of the Fock matrix
@en
Linear scaling computation of the Fock matrix
@nl
type
label
Linear scaling computation of the Fock matrix
@en
Linear scaling computation of the Fock matrix
@nl
prefLabel
Linear scaling computation of the Fock matrix
@en
Linear scaling computation of the Fock matrix
@nl
P2860
P356
P1476
Linear scaling computation of the Fock matrix
@en
P2093
Eric Schwegler
Matt Challacombe
P2860
P304
P356
10.1063/1.473575
P407
P577
1997-04-01T00:00:00Z