Optimizing single Slater determinant for electronic Hamiltonian with Lagrange multipliers and Newton-Raphson methods as an alternative to ground state calculations via Hartree-Fock self consistent field

Author:

Kristyan Sandor

Publisher

AIP Publishing

Reference11 articles.

1. A. Szabo, N.S. Ostlund: Modern Quantum Chemistry: Introduction to Advanced Electronic Structure Theory, 1989, Dover Publications Inc., Mineola, New York.

2. R.G. Parr, W. Yang: Density - Functional Theory of Atoms and Molecules, 1989, Oxford University Press, New York.

3. W. Koch, M.C. Holthausen: A Chemist’s Guide to Density Functional Theory, 2001, Second Ed., Wiley-VCH Verlag GmbH.

4. Theory of variational calculation with a scaling correct moment functional to solve the electronic schrödinger equation directly for ground state one-electron density and electronic energy

5. Excited electronic potential-energy surfaces and transition moments for theH3system

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