Linear scaling computation of the Fock matrix. II. Rigorous bounds on exchange integrals and incremental Fock build
about
Representation independent algorithms for molecular response calculations in time-dependent self-consistent field theories.Fast, accurate evaluation of exact exchange: The occ-RI-K algorithmDual-basis second-order Moller-Plesset perturbation theory: A reduced-cost reference for correlation calculations.Asymptotic expansion of two-electron integrals and its application to Coulomb and exchange lattice sums in metallic, semimetallic, and nonmetallic crystals.Linear-scaling calculation of Hartree-Fock exchange energy with non-orthogonal generalised Wannier functions.Reduced-cost sparsity-exploiting algorithm for solving coupled-cluster equations.Communication: A difference density picture for the self-consistent field ansatz.An exact reformulation of the diagonalization step in electronic structure calculations as a set of second order nonlinear equations.An efficient self-consistent field method for large systems of weakly interacting components.Hartree-Fock calculations with linearly scaling memory usage.CERES: An ab initio code dedicated to the calculation of the electronic structure and magnetic properties of lanthanide complexes.Distance-including rigorous upper bounds and tight estimates for two-electron integrals over long- and short-range operators.Screening methods for linear-scaling short-range hybrid calculations on CPU and GPU architectures.Communication: Quasi-robust local density fitting.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.Robust and efficient variational fitting of Fock exchange.Efficient implementation of the three-dimensional reference interaction site model method in the fragment molecular orbital method.Second-order Møller-Plesset perturbation energy obtained from divide-and-conquer Hartree-Fock density matrix.Pre-selective screening for matrix elements in linear-scaling exact exchange calculations.A reduced-scaling density matrix-based method for the computation of the vibrational Hessian matrix at the self-consistent field level.Bringing about matrix sparsity in linear-scaling electronic structure calculations.Molecular-orbital-free algorithm for the excited-state force in time-dependent density functional theory.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.Efficient computation of the exchange-correlation contribution in the density functional theory through multiresolution.Nonorthogonal density-matrix perturbation theory.Higher-order response in O(N) by perturbed projection.Linear scaling computation of the Fock matrix. VIII. Periodic boundaries for exact exchange 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.A density matrix-based method for the linear-scaling calculation of dynamic second- and third-order properties at the Hartree-Fock and Kohn-Sham density functional theory levels.Linear-scaling method for calculating nuclear magnetic resonance chemical shifts using gauge-including atomic orbitals within Hartree-Fock and density-functional theory.Low-cost evaluation of the exchange Fock matrix from Cholesky and density fitting representations of the electron repulsion integrals.Linear-scaling implementation of molecular electronic self-consistent field theory.Fast noniterative orbital localization for large molecules.Efficient evaluation of short-range Hartree-Fock exchange in large molecules and periodic systems.Multiresolution quantum chemistry in multiwavelet bases: Hartree-Fock exchange.Atomic force algorithms in density functional theory electronic-structure techniques based on local orbitals.A novel parallel algorithm for large-scale Fock matrix construction with small locally distributed memory architectures: RT parallel algorithm.
P2860
Q33407610-A8037B30-C8C3-4CA5-99EF-F15227EE0969Q35862889-06748762-6DC2-4F4B-8675-FC91C0C7CBFFQ43759791-896BF49F-8022-43CC-9CB1-604E082543F4Q44143415-CF211FB2-334D-4946-B8DA-092C8AFF7CA1Q44514939-2AAEC8CA-147F-43F6-91B3-18A0EC0251AFQ44686118-459D88C2-E441-4C9D-AF94-05BC4C3EAC66Q45959935-68A38699-F590-4ADD-81F3-60B399C4B559Q45985425-82FC2233-5880-44E7-927F-F0E8DE90BFEBQ46006073-315CAC18-65BE-425C-999B-5B9A705595F4Q46557521-A4352749-5023-4E2B-B1F4-D4683E35283DQ47602550-3C0C7FBC-E73B-410E-9AD1-FD2BABD8405CQ47653746-21016766-8C2A-4732-9F58-393683495C2CQ47885919-38E6B41A-50BA-459B-8D8C-E9973DB80505Q48299597-D6348A56-1CD6-4E68-A51A-4D2441BC07A6Q49258001-048B5564-D075-45DD-A367-AB8EAD67CE63Q50781246-B76F356F-5F87-4EB8-B380-8776E5AAAD42Q51030450-DC17E37F-C078-4420-BE51-7BE4FE03EC7FQ51076173-77474CC0-40A7-483B-BD32-EFA6DF84839EQ51098094-F5F8E8D1-66B6-4C57-A24F-FD0FFCC4231AQ51232559-C6A8E64D-3D44-47D6-AF5F-CD1C55E10EBEQ51581356-203D058F-C4A4-4D23-8CA3-571C64DA6264Q51607655-4B414105-47EF-4B83-A67C-5CA5C00672F7Q51608259-5CD33EFD-4654-4775-9BB9-9624D7BCBA1DQ51620493-B56747F7-8BFE-425F-A962-E79BA7A7192FQ51629120-88E74774-4E68-4965-8EFB-C0DD9100821CQ51631021-0BBD2F55-4329-4860-AC5C-4807DAB08030Q51632952-041E481B-43C9-4EB3-B9BF-DEEC4F28A5C2Q51632958-E9D7C1BC-B979-43D0-9C48-EF60FCF127B4Q51633958-F7BFAA74-DD9B-430C-9C58-70FE1E60AAFDQ51635426-DDDDC9D8-43B8-4F16-817B-3DDBA24CC77CQ51892290-3A13AC3F-A2CE-464D-A3CD-64E30DAD5BC8Q51899189-09B2955B-DBAC-4CEE-876B-7CCB622952F0Q51908356-1E0212B4-1569-4B2F-90AC-976A1944B78EQ51913909-075294BD-7251-44BD-B002-14E22EC28F9DQ51919212-224FAEC4-06A3-42C7-8295-6BE420AF7EC9Q51928895-A7E6E133-42BA-4D21-8FA2-07CF4BA35885Q51932806-62E1BC42-1353-4A79-91B1-DF201C9BCC1DQ51987118-680ECA94-841E-41FE-A010-91B45431C94BQ51988462-C1F17442-96C8-433D-A31E-C949340EBB42Q52010746-7BE8CD86-0AE5-4496-8B38-A4A992A068FB
P2860
Linear scaling computation of the Fock matrix. II. Rigorous bounds on exchange integrals and incremental Fock build
description
im Juni 1997 veröffentlichter wissenschaftlicher Artikel
@de
wetenschappelijk artikel
@nl
наукова стаття, опублікована в червні 1997
@uk
name
Linear scaling computation of ...... als and incremental Fock build
@en
Linear scaling computation of ...... als and incremental Fock build
@nl
type
label
Linear scaling computation of ...... als and incremental Fock build
@en
Linear scaling computation of ...... als and incremental Fock build
@nl
prefLabel
Linear scaling computation of ...... als and incremental Fock build
@en
Linear scaling computation of ...... als and incremental Fock build
@nl
P2093
P2860
P356
P1476
Linear scaling computation of ...... als and incremental Fock build
@en
P2093
Eric Schwegler
Martin Head-Gordon
Matt Challacombe
P2860
P304
P356
10.1063/1.473833
P407
P577
1997-06-15T00:00:00Z