Electronic Wave Functions. I. A General Method of Calculation for the Stationary States of Any Molecular System
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Exchange between deep donors in semiconductors: A quantum defect approachStudy of Electron Correlation in Helium-Like Systems Using an Exactly Soluble ModelMathematical Problems in the Complete Quantum Predictions of Chemical PhenomenaNumerical evaluation of molecular one- and two-electron multicenter integrals with exponential-type orbitals via the Fourier-transform methodCoupled-cluster theory in quantum chemistryExtremely compact formulas for molecular two-center one-electron integrals and Coulomb integrals over Slater-type atomic orbitalsCalculating and scoring high quality multiple flexible protein structure alignments.Fast protein structure alignment using Gaussian overlap scoring of backbone peptide fragment similarity.Dimensional scaling treatment with relativistic corrections for stable multiply charged atomic ions in high-frequency super-intense laser fields.Multiresolution quantum chemistry: basic theory and initial applications.Relativistic electronic structure theory.Density-functional expansion methods: generalization of the auxiliary basis.Quantum supercharger library: hyper-parallelism of the Hartree-Fock method.Libcint: An efficient general integral library for Gaussian basis functions.Feynman's clock, a new variational principle, and parallel-in-time quantum dynamics.Efficient algorithms for large-scale quantum transport calculations.Push it to the limit: Characterizing the convergence of common sequences of basis sets for intermolecular interactions as described by density functional theory.Computational Chemistry in the Pharmaceutical Industry: From Childhood to Adolescence.Tailored Gauss quadratures, a promising route for an efficient evaluation of multicenter integrals over B functions.Intracule functional models. II. Analytically integrable kernels.Reexamination of the calculation of two-center, two-electron integrals over Slater-type orbitals. I. Coulomb and hybrid integrals.Reexamination of the calculation of two-center, two-electron integrals over Slater-type orbitals. II. Neumann expansion of the exchange integrals.Compactness aromaticity of atoms in molecules.Low-order tensor approximations for electronic wave functions: Hartree-Fock method with guaranteed precision.What role do surfaces play in GB models? A new-generation of surface-generalized born model based on a novel gaussian surface for biomolecules.Compact and flexible basis functions for quantum Monte Carlo calculations.Intracule functional models. IV. Basis set effects.Asymptotic expansion of two-electron integrals and its application to Coulomb and exchange lattice sums in metallic, semimetallic, and nonmetallic crystals.Computing molecular correlation energies with guaranteed precision.Double asymptotic expansion of three-center electronic repulsion integrals.Prediction of many-electron wavefunctions using atomic potentials.Atomic and molecular intracules for excited states.A general formulation for the efficient evaluation of n-electron integrals over products of Gaussian charge distributions with Gaussian geminal functions.Screening methods for linear-scaling short-range hybrid calculations on CPU and GPU architectures.Perspective: Explicitly correlated electronic structure theory for complex systems.Solution of the Dirac equation using the Rayleigh-Ritz method: Flexible basis coupling large and small components. Results for one-electron systems.A rigorous and optimized strategy for the evaluation of the Boys function kernel in molecular electronic structure theory.Efficient calculation of integrals in mixed ramp-Gaussian basis sets.Multiresolution quantum chemistry in multiwavelet bases: excited states from time-dependent Hartree-Fock and density functional theory via linear response.Basis functions for electronic structure calculations on spheres.
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P2860
Electronic Wave Functions. I. A General Method of Calculation for the Stationary States of Any Molecular System
description
article
@en
im Februar 1950 veröffentlichter wissenschaftlicher Artikel
@de
wetenschappelijk artikel
@nl
наукова стаття, опублікована в лютому 1950
@uk
ലേഖനം
@ml
name
Electronic Wave Functions. I. ...... States of Any Molecular System
@en
Electronic Wave Functions. I. ...... States of Any Molecular System
@nl
type
label
Electronic Wave Functions. I. ...... States of Any Molecular System
@en
Electronic Wave Functions. I. ...... States of Any Molecular System
@nl
prefLabel
Electronic Wave Functions. I. ...... States of Any Molecular System
@en
Electronic Wave Functions. I. ...... States of Any Molecular System
@nl
P356
P1476
Electronic Wave Functions. I. ...... States of Any Molecular System
@en
P2093
S. F. Boys
P304
P356
10.1098/RSPA.1950.0036
P577
1950-02-22T00:00:00Z