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8 results in Authors: Sandor Kristyan

Theoretical and Computational Chemistry

Working Paper

Numerical Evaluation of Coulomb Integrals For 1, 2 and 3-electron Distance Operators, RC1 -nRD1 -m , RC1 -n r12 -m and r12 -n r13 -m with Real (N, M) and The Descartes Product of 3 Dimension Common Density Functional Numerical Integration Scheme

Sandor Kristyan

Version 1 posted 26 October 2018

805

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Theoretical and Computational Chemistry

Working Paper

Generalization of Brillouin theorem for the non-relativistic electronic Schrödinger equation in relation to coupling strength parameter, and its consequences in single determinant basis sets for configuration interactions

Sandor Kristyan

Version 1 posted 07 September 2017

479

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Theoretical and Computational Chemistry

Working Paper

Analytic evaluation of Coulomb integrals for one, two and three-electron distance operators

Sandor Kristyan

Version 1 posted 07 September 2017

834

Downloads

Theoretical and Computational Chemistry

Working Paper

Quasi-linear dependence of Coulomb forces on coupling strength parameter in the non-relativistic electronic Schrödinger equation and its consequences in Hund’s rule, Mølle -Plesset perturbation- , virial - , Hohenberg-Kohn - and Koopmans theorem

Sandor Kristyan

Version 1 posted 07 September 2017

731

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Theoretical and Computational Chemistry

Working Paper

Semi-Analytic Evaluation of 1, 2 and 3-Electron Coulomb Integrals with Gaussian Expansion of Distance Operators W= RC1-nRD1-M, RC1-Nr12-M, R12-Nr13-M

Sandor Kristyan

Version 1 posted 19 August 2019

427

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Theoretical and Computational Chemistry

Working Paper

Solving the Non-Relativistic Electronic Schrödinger Equation with Manipulating the Coupling Strength Parameter over the Electron-Electron Coulomb Integrals

Sandor Kristyan

Version 1 posted 19 August 2019

426

Downloads

Theoretical and Computational Chemistry

Working Paper

Quasi-Linear Buildup of Coulomb Integrals via the Coupling Strength Parameter in the Non-Relativistic Electronic Schrödinger Equation

Sandor Kristyan

Version 1 posted 19 August 2019

417

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Theoretical and Computational Chemistry

Working Paper

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

Sandor Kristyan

Version 1 posted 23 October 2018

694

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8 results in Sandor Kristyan in Authors: Sandor Kristyan

Numerical Evaluation of Coulomb Integrals For 1, 2 and 3-electron Distance Operators, RC1 -nRD1 -m , RC1 -n r12 -m and r12 -n r13 -m with Real (N, M) and The Descartes Product of 3 Dimension Common Density Functional Numerical Integration Scheme

Generalization of Brillouin theorem for the non-relativistic electronic Schrödinger equation in relation to coupling strength parameter, and its consequences in single determinant basis sets for configuration interactions

Analytic evaluation of Coulomb integrals for one, two and three-electron distance operators

Quasi-linear dependence of Coulomb forces on coupling strength parameter in the non-relativistic electronic Schrödinger equation and its consequences in Hund’s rule, Mølle -Plesset perturbation- , virial - , Hohenberg-Kohn - and Koopmans theorem

Semi-Analytic Evaluation of 1, 2 and 3-Electron Coulomb Integrals with Gaussian Expansion of Distance Operators W= RC1-nRD1-M, RC1-Nr12-M, R12-Nr13-M

Solving the Non-Relativistic Electronic Schrödinger Equation with Manipulating the Coupling Strength Parameter over the Electron-Electron Coulomb Integrals

Quasi-Linear Buildup of Coulomb Integrals via the Coupling Strength Parameter in the Non-Relativistic Electronic Schrödinger Equation

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

8 results in Authors: Sandor Kristyan