Simplified Hartree-Fock Computations on Second-Row Atoms

2021/05/14 by S. M. Blinder, Blinder, S. M.
Chemistry · Physics and Astronomy · #Advanced Chemical Physics Studies #Advanced NMR Techniques and Applications #Atomic and Molecular Physics #Chemical Physics (physics.chem-ph) #FOS: Physical sciences #Quantum Physics (quant-ph)

paper · pdf · doi:10.48550/arxiv.2105.07018

openalex publication_date 2021/05/14 · openalex created_date 2025/10/10 · openalex updated_date 2026/07/28

Abstract

Simplified Hartree-Fock computations are carried out on the atoms He through Ne, using orthonormalized basis functions for the 1s, 2s and 2p orbitals dependent on three parameters. Using Mathematica with the new Apple M1 chip, computations require about 0.005 seconds of CPU time. Approximate energies within 1% of the best H-F values are thereby obtained, with an order of magnitude less computational effort.

Related

• Accelerating Hartree--Fock exchange calculation using the TURBOMOLE program system: different techniques for different purposes
• Fully numerical Hartree-Fock calculations for atoms and small molecules with quantics tensor trains
• Fock expansion for two-electron atoms. High order angular coefficients
• Fast construction of the exchange operator in an atom-centered basis with concentric atomic density fitting
• Two-electron atomic systems. A simple method for calculating the ground state near the nucleus. Some applications