S. Kristyán

activity

20172024

most citedOn the statistical distribution of prime numbers, a view from where the distribution of prime numbers is not erratic

9 citations · 18 across the 11 of their papers we have counts for

collaborators

Showing 2018Show all

2 papers · 1 filter

physics.chem-ph2018★ 1 cited

Numerical evaluation of Coulomb integrals for 1, 2 and 3-electron distance operators, $R_{C 1}^{- n} R_{D 1}^{- m}$ , $R_{C 1}^{- n} r_{12}^{- m}$ and $r_{12}^{- n} r_{13}^{- m}$ with real $(n, m$ ) and the Descartes product of 3 dim. common density functional numerical integration scheme

Sandor Kristyan

Analytical solutions to integrals are far more useful than numeric, however, the former is not available in many cases. We evaluate integrals indicated in the title numerically tha…

physics.chem-ph2018★ 3 cited

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

Considering the emblematic Hartree-Fock (HF) energy expression with single Slater determinant and the ortho-normal molecular orbits (MO) in it, expressed as a linear combination (L…

Numerical evaluation of Coulomb integrals for 1, 2 and 3-electron distance operators, RC1−n​RD1−m​, RC1−n​r12−m​ and r12−n​r13−m​ with real (n,m) and the Descartes product of 3 dim. common density functional numerical integration scheme

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

Numerical evaluation of Coulomb integrals for 1, 2 and 3-electron distance operators, $R_{C 1}^{- n} R_{D 1}^{- m}$ , $R_{C 1}^{- n} r_{12}^{- m}$ and $r_{12}^{- n} r_{13}^{- m}$ with real $(n, m$ ) and the Descartes product of 3 dim. common density functional numerical integration scheme