Numerical methods for solving the Hartree-Fock equations of diatomic molecules I
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Publication:5268614
zbMATH Open1364.65263MaRDI QIDQ5268614FDOQ5268614
Scott D. Boyd, Luis Marsano, B. Bialecki, Thomas Ericsson, John C. Morrison, Jose Paulo Santos
Publication date: 20 June 2017
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- Symbolic-Numeric Algorithm for Solving the Problem of Quantum Tunneling of a Diatomic Molecule through Repulsive Barriers
- Finite dimensional approximations for the electronic ground state solution of a molecular system
- An efficient coupled Hartree-Fock computational scheme for parity-violating energy differences in enantiomeric molecules
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- A routine to compute the energy and wave function for one-electron two-nuclei molecular systems
- Multilevel domain decomposition for electronic structure calculations
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- A finite difference Hartree-Fock program for atoms and diatomic molecules
- A combined analytical and numerical strategy to solve the atomic Hartree- Fock equations in momentum space
- Highly accurate numerical solution of Hartree-Fock equation with pseudospectral method for closed-shell atoms
- Approximate solutions of Schrodinger equation with some diatomic molecular interactions using Nikiforov-Uvarov method
- A multigrid conjugate residual method for the numerical solution of the Hartree-Fock equation for diatomic molecules
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