about
Scalar relativistic explicitly correlated R12 methods.Sparse maps—A systematic infrastructure for reduced-scaling electronic structure methods. I. An efficient and simple linear scaling local MP2 method that uses an intermediate basis of pair natural orbitals.Psi4 1.1: An Open-Source Electronic Structure Program Emphasizing Automation, Advanced Libraries, and Interoperability.SparseMaps-A systematic infrastructure for reduced scaling electronic structure methods. V. Linear scaling explicitly correlated coupled-cluster method with pair natural orbitals.SparseMaps--A systematic infrastructure for reduced-scaling electronic structure methods. IV. Linear-scaling second-order explicitly correlated energy with pair natural orbitals.SparseMaps--A systematic infrastructure for reduced-scaling electronic structure methods. III. Linear-scaling multireference domain-based pair natural orbital N-electron valence perturbation theory.Sparse maps--A systematic infrastructure for reduced-scaling electronic structure methods. II. Linear scaling domain based pair natural orbital coupled cluster theory.Massively Parallel Implementation of Explicitly Correlated Coupled-Cluster Singles and Doubles Using TiledArray Framework.Comparison of one-particle basis set extrapolation to explicitly correlated methods for the calculation of accurate quartic force fields, vibrational frequencies, and spectroscopic constants: application to H2O, N2H+, NO2+, and C2H2.Prediction of Reaction Barriers and Thermochemical Properties with Explicitly Correlated Coupled-Cluster Methods: A Basis Set Assessment.Assessment of Perturbative Explicitly Correlated Methods for Prototypes of Multiconfiguration Electronic Structure.Low-order tensor approximations for electronic wave functions: Hartree-Fock method with guaranteed precision.Computing molecular correlation energies with guaranteed precision.Universal perturbative explicitly correlated basis set incompleteness correction.Perturbative correction for the basis set incompleteness error of complete-active-space self-consistent field.Explicitly correlated R12/F12 methods for electronic structure.Hybrid one-electron/many-electron methods for ionized states of molecular clusters.Semi-exact concentric atomic density fitting: reduced cost and increased accuracy compared to standard density fitting.Geminal-spanning orbitals make explicitly correlated reduced-scaling coupled-cluster methods robust, yet simple.Communication: stochastic evaluation of explicitly correlated second-order many-body perturbation energy.A tight distance-dependent estimator for screening three-center Coulomb integrals over Gaussian basis functions.(1,2-Diaminoethane-1,2-diyl)bis(N-methylpyridinium) Salts as a Prospective Platform for Designing Recyclable Prolinamide-Based Organocatalysts.Revisiting the Atomic Natural Orbital Approach for Basis Sets: Robust Systematic Basis Sets for Explicitly Correlated and Conventional Correlated ab initio Methods?Adaptive Steered Molecular Dynamics of the Long-Distance Unfolding of Neuropeptide Y.Explicitly correlated second-order Møller-Plesset perturbation theory in a Divide-Expand-Consolidate (DEC) context.Monte Carlo explicitly correlated second-order many-body perturbation theory.A new near-linear scaling, efficient and accurate, open-shell domain-based local pair natural orbital coupled cluster singles and doubles theory.Explicitly correlated N-electron valence state perturbation theory (NEVPT2-F12).Communication: Explicitly correlated formalism for second-order single-particle Green's function.Computing many-body wave functions with guaranteed precision: the first-order Møller-Plesset wave function for the ground state of helium atom.Analysis of the errors in explicitly correlated electronic structure theory.Efficient implementation of the analytic second derivatives of Hartree–Fock and hybrid DFT energies: a detailed analysis of different approximationsState-Averaged Pair Natural Orbitals for Excited States: A Route toward Efficient Equation of Motion Coupled-ClusterOptimized Pair Natural Orbitals for the Coupled Cluster MethodsDirect determination of optimal pair-natural orbitals in a real-space representation: The second-order Moller-Plesset energyCombined Relativistic Ab Initio Multireference and Experimental Study of the Electronic Structure of Terbium Luminescent CompoundExplicitly correlated renormalized second-order Green's function for accurate ionization potentials of closed-shell molecules
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Q33596342-A8E3EC11-5CEA-4E99-B453-12AE871AA874Q35707468-57AE2FC1-E043-4EC3-825A-4D8D7F9A4C30Q36367823-ADAFB2F2-F9FA-4E09-A534-D378517ECABDQ38370931-375176AC-9A40-4AFB-9832-3A603871738CQ38381286-1C3B6629-D41E-4739-90C2-0A1A12619D0EQ38382300-088BEE96-F97F-4BA2-BFB6-709087400F2CQ38383617-D37CFA57-FED6-44E8-A9E0-50C461840CE3Q39102341-73721D9E-821C-4302-8898-C9B130467DD6Q39797725-51E399EE-8FC2-4A3D-A346-42B3BAD2A1ABQ40276881-524BA35A-3CA6-49BF-BE09-7B5CA4712395Q40309031-61BAF126-CCC5-48BA-9FA0-8BFCB133B127Q41429712-AE95D350-20B9-43A2-9EF7-573CC6574264Q44494782-10190FB6-3FC0-4CCF-A234-4D8AD41054F6Q44951695-AD99091D-231B-492D-A51C-AA5161E7B12CQ44960823-2F4E61E7-FB3C-4D88-955F-4D8A758956C3Q44971596-6A5A13F7-1913-4967-8846-F6A17DB4F93EQ44975373-09437052-DF1A-4E05-8646-F8A45F9FB6B5Q44994164-E7345348-2AED-4351-B6A2-C5BE3C990191Q45001630-E5065533-84B2-43F7-BE24-86B593DF521EQ45009235-2718747D-4E20-4FFA-8EC5-1A3345E3CA16Q45012631-FD30B212-963C-4F6B-989D-BB4995B2539FQ45019217-35753E79-0D08-473C-8198-AA6B48E02670Q45022756-AF851D6E-CCBE-42D9-9580-3BE635BAD895Q45022890-0A0E23C4-64F3-4346-9E65-E2DE8A725414Q45035267-C0D59E3F-7835-40B9-968B-C095E496D1EFQ45045940-107FCBA9-C513-41D4-A597-5BBC2583928BQ45058065-349BA5F7-ED3C-40C5-844F-AD84FE1464FCQ45065390-3D046188-525A-4897-88CC-883244016860Q45068840-110EC723-AAC1-431C-BE4C-44966BC8F452Q51323234-9FA68BCD-A633-462C-936D-E9CFEB457B87Q51963594-73DF03A0-8DC1-4115-8A71-FA7566E41B86Q58009495-D96472B6-4B36-4243-95C2-79E1A4C91EE3Q58681028-E0E2BCD9-E63E-48A5-BAAE-E133D471EB64Q58681031-3D4B90DC-290D-438D-B396-F18E81202385Q89842250-4A7C9520-1AAE-4539-BE09-3BD873CEA4BAQ91796498-C3870A9F-9871-4AE6-BEC3-6E79CB6C3EAEQ92602809-4DF17D31-BD6F-49F4-9170-A5F8CFB26216
P50
description
hulumtues
@sq
researcher
@en
wetenschapper
@nl
հետազոտող
@hy
name
Edward F Valeev
@ast
Edward F Valeev
@en
Edward F Valeev
@es
Edward F Valeev
@nl
Edward F Valeev
@sl
type
label
Edward F Valeev
@ast
Edward F Valeev
@en
Edward F Valeev
@es
Edward F Valeev
@nl
Edward F Valeev
@sl
altLabel
Edward Valeev
@en
prefLabel
Edward F Valeev
@ast
Edward F Valeev
@en
Edward F Valeev
@es
Edward F Valeev
@nl
Edward F Valeev
@sl
P1053
A-5313-2009
P106
P108
P21
P31
P3829
P496
0000-0001-9923-6256