New Developments in Molecular Orbital Theory
From MaRDI portal
Publication:5810487
DOI10.1103/RevModPhys.23.69zbMath0045.28502WikidataQ21709697 ScholiaQ21709697MaRDI QIDQ5810487
Publication date: 1951
Published in: Reviews of Modern Physics (Search for Journal in Brave)
Related Items
Convergence analysis of adaptive DIIS algorithms with application to electronic ground state calculations, Vibrational isotope effect by the low rank perturbation method. Case study: out-of-plane vibrations of benzene (H,D)-isotopomers, On quadratic bond-order decomposition within molecular orbital space, Iteration scheme for solving the system of coupled integro-differential equations for excited and ionized states of molecular systems, Combined open shell Hartree-Fock theory of atomic-molecular and nuclear systems, Macromolecular density matrices and electron densities with adjustable nuclear geometries, A Sparse Interpolation Algorithm for Dynamical Simulations in Computational Chemistry, The fractal geometry of Hartree-Fock, Generalized chirality and symmetry deficiency, Studies in Perturbation Theory. V. Some Aspects on the Exact Self-Consistent Field Theory, Quest for a universal density functional: the accuracy of density functionals across a broad spectrum of databases in chemistry and physics, Analysis of the single reference coupled cluster method for electronic structure calculations: the full-coupled cluster equations, An overview of \textit{a posteriori} error estimation and post-processing methods for nonlinear eigenvalue problems, On the effectiveness of exponential type orbitals with hyperbolic cosine functions in atomic calculations, A bi-directional method for evaluating integrals involving higher transcendental functions. HyperRAF: a Julia package for new hyper-radial functions, Variational Characterization of Monotone Nonlinear Eigenvector Problems and Geometry of Self-Consistent Field Iteration, Complete and orthonormal sets of exponential-type orbitals with non-integer quantum numbers, On the mathematical nature of Guseinov's rearranged one-range addition theorems for Slater-type functions, Extrapolation methods for improving the convergence of oligomer calculations to the infinite chain limit of quasi-one-dimensional stereoregular polymers., Classification of nodal pockets in many-electron wave functions via machine learning, Some Recent Advances in Density Matrix Theory, Hartree-Fock Equations with a Perturbing Field, Self-Consistent Field Theory for Open Shells of Electronic Systems, Correlated Orbitals for the Ground State of Heliumlike Systems, Mathematical Problems in the Complete Quantum Predictions of Chemical Phenomena, CALCULATION OF ELECTRONIC STRUCTURE OF A SPHERICAL QUANTUM DOT USING A COMBINATION OF QUANTUM GENETIC ALGORITHM AND HARTREE–FOCK–ROOTHAAN METHOD, X-ray molecular orbital analysis. I. Quantum mechanical and crystallographic framework, Approximate Methods in the Quantum Theory of Many-Fermion Systems, Analytic Hartree-Fock Wave Functions for the<mml:math xmlns:mml="http://www.w3.org/1998/Math/MathML" display="inline"><mml:mn>3</mml:mn><mml:mi>p</mml:mi></mml:math>-Shell Atoms, Band Theory, Valence Bond, and Tight-Binding Calculations, Perturbation Treatment of Hartree-Fock Equations, Efficient Reduction of Banded Hermitian Positive Definite Generalized Eigenvalue Problems to Banded Standard Eigenvalue Problems, Approximate symmetry-breaking in the independent particle model of monocyclic completely conjugated polyenes, Computer Programs for Electronic Wave-Function Calculations, Molecular Hartree-Fock equations for iteration-variation calculations in momentum space, QUALITY: A program to assess basis set quality, Calculation of multicenter electronic attraction, electric field and electric field gradient integrals of Coulomb potential over integer and noninteger \(n\) Slater orbitals, Hartree-Fock Wave Functions for the<mml:math xmlns:mml="http://www.w3.org/1998/Math/MathML" display="inline"><mml:mn>4</mml:mn><mml:mi>p</mml:mi></mml:math>-Shell Atoms, Stability of Hartree-Fock States, Review of theories on double electron capture in fast ion-atom collisions, Ab initio molecular simulations with numeric atom-centered orbitals, Non-periodic finite-element formulation of Kohn-Sham density functional theory, Converging self-consistent field equations in quantum chemistry – recent achievements and remaining challenges, The \(J\)-method for the Gross-Pitaevskii eigenvalue problem, Analytic gradients in the improved BCS method, Local exchange potentials for electronic structure calculations, Two-center overlap integrals, three dimensional adaptive integration, and prolate ellipsoidal coordinates, A Generalized Self-Consistent Field Method, QUANTUM-CHEMISTRY STUDY OF SEMICONDUCTOR SYSTEMS: THE INITIAL OXIDATION OF THE (111)Si-H SURFACE, Restricted and unrestricted Hartree-Fock calculations for atomic lithium, Quantum Percolation in the Quantum Hall Regime, Rational approximants to evaluate four-center electron repulsion integrals for \(1s\) hydrogen Slater type functions, Solution of inhomogeneous Schrödinger equation with model pseudopotential, Convergence Analysis of Direct Minimization and Self-Consistent Iterations, STRUCTURAL AND ELECTRONIC PROPERTIES OF DIPROPYL SULFIDE: A THEORETICAL INVESTIGATION, INVESTIGATION OF ELECTRONIC STRUCTURE OF A QUANTUM DOT USING SLATER-TYPE ORBITALS AND QUANTUM GENETIC ALGORITHM, Sharp Estimation of Convergence Rate for Self-Consistent Field Iteration to Solve Eigenvector-Dependent Nonlinear Eigenvalue Problems, Accurate Computation of Generalized Eigenvalues of Regular SR-BP Pairs, Efficient and rapid numerical evaluation of the two-electron, four-center Coulomb integrals using nonlinear transformations and useful properties of sine and Bessel functions, Coulomb repulsion, point-like nuclear charges, Dirac paradox, soft nuclear charge density and hypermultiplet nuclear repulsion, Optimization techniques in energy calculations involving the Hartree-Fock density matrix, On the convergence of SCF algorithms for the Hartree-Fock equations, A review on the derivation of the spin-restricted Hartree-Fock (RHF) self-consistent field (SCF) equations for open-shell systems. Description of different methods to handle the off-diagonal multipliers coupling closed and open shells
Cites Work
