2019/10/09 by Paweł Strąk, Konrad Sakowski, Strak, Pawel +5
Chemistry · Materials Science · Physics and Astronomy · #Advanced Chemical Physics Studies #Advanced Physical and Chemical Molecular Interactions #Chemical and Physical Properties of Materials #Computational Physics (physics.comp-ph) #Electron and X-Ray Spectroscopy Techniques #FOS: Physical sciences
paper · pdf · doi:10.48550/arxiv.1910.04011
openalex publication_date 2019/10/09 · openalex created_date 2025/10/10 · openalex updated_date 2026/07/28
New method for ab initio calculations of the properties of large size system\nbased on phase-amplitude functional is presented. It is shown that Schrodinger\nequation for many electrons complex system including large size molecules, or\nclusters and also periodic systems could be translated into functional of two\nvariables, attributed to many electron wavefunctions: phase and the amplitude\n(i.e. square root of total electron density). The equations for the phase and\nthe amplitude are derived. The kinetic and Coulomb interaction energy are\nexpressed in function of these variables. The equations for one-electron\nwavefunctions, necessary for the energy spectrum are derived using these two\nvariables.\n