Computing electronic structures: a new multiconfiguration approach for excited states
configuration-interaction methodexcited stateHartree-Fock theoryminimax principlemountain pass methodmulticonfiguration methodquantum chemistrytime-independent Schrödinger equation
Computational methods for problems pertaining to quantum theory (81-08) Closed and approximate solutions to the Schrödinger, Dirac, Klein-Gordon and other equations of quantum mechanics (81Q05) Perturbation theories for operators and differential equations in quantum theory (81Q15) Molecular physics (81V55) Many-body theory; quantum Hall effect (81V70)
- On the computation of excited states with MCSCF methods
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- Inherent restrictions of the Hylleraas-Undheim-MacDonald higher roots, and minimization functionals at the excited states
- Computation of quantum systems excited states by the Monte Carlo method
- Analysis and algorithms for the computation of the excited states of helium
- A general approach for multiconfiguration methods in quantum molecular chemistry
- A mountain pass method for the numerical solution of semilinear elliptic problems
- A mountain pass method for the numerical solution of semilinear wave equations
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- Natural Orbitals in the Quantum Theory of Two-Electron Systems
- Quantum Theory of Many-Particle Systems. I. Physical Interpretations by Means of Density Matrices, Natural Spin-Orbitals, and Convergence Problems in the Method of Configurational Interaction
- Reduced density matrices. Coulson's challenge
- Solutions of Hartree-Fock equations for Coulomb systems
- Solutions of the multiconfiguration equations in quantum chemistry
- Successive Approximations by the Rayleigh-Ritz Variation Method
- The Geometry of Algorithms with Orthogonality Constraints
- The multiconfiguration equations for atoms and molecules: charge quantization and existence of solutions
- Existence of Hartree-Fock excited states for atoms and molecules
- Computation of quantum systems excited states by the Monte Carlo method
- Practical electronic ground- and excited-state calculation method for lanthanide complexes based on frozen core potential approximation to \(4f\) electrons
- Elongation-CIS method: Describing excited states of large molecular systems in regionally localized molecular orbital basis
- Inherent restrictions of the Hylleraas-Undheim-MacDonald higher roots, and minimization functionals at the excited states
- Minimization principle for non degenerate excited states (independent of orthogonality to lower lying known approximants)
- scientific article; zbMATH DE number 2112139 (Why is no real title available?)
- Spin Symmetry Breaking in the Translation-Invariant Hartree--Fock Electron Gas
- On the computation of excited states with MCSCF methods
- A numerical method for finding multiple co-existing solutions to nonlinear cooperative systems
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