{"paper":{"title":"DFT calculations of atoms and molecules in Cartesian grids","license":"http://arxiv.org/licenses/nonexclusive-distrib/1.0/","headline":"","cross_cats":["physics.comp-ph","quant-ph"],"primary_cat":"physics.chem-ph","authors_text":"Abhisek Ghosal, Amlan K. Roy","submitted_at":"2019-04-18T12:30:20Z","abstract_excerpt":"Density functional theory (DFT) has emerged as one of the most versatile and lucrative approaches in electronic structure calculations of many-electron systems in past four decades. Here we give an account of the development of a variational DFT method for atoms and molecules \\emph{completely} in a Cartesian grid. The non-relativistic Kohn-Sham equation is solved by using an LCAO-MO ansatz. Atom-centered localized basis set, electron density, molecular orbitals, two-body potentials are directly constructed on the grid. We adopt a Fourier convolution method for classical Coulomb potentials by m"},"claims":{"count":0,"items":[],"snapshot_sha256":"258153158e38e3291e3d48162225fcdb2d5a3ed65a07baac614ab91432fd4f57"},"source":{"id":"1904.08729","kind":"arxiv","version":1},"verdict":{"id":null,"model_set":{},"created_at":null,"strongest_claim":"","one_line_summary":"","pipeline_version":null,"weakest_assumption":"","pith_extraction_headline":""},"references":{"count":0,"sample":[],"resolved_work":0,"snapshot_sha256":"258153158e38e3291e3d48162225fcdb2d5a3ed65a07baac614ab91432fd4f57","internal_anchors":0},"formal_canon":{"evidence_count":0,"snapshot_sha256":"258153158e38e3291e3d48162225fcdb2d5a3ed65a07baac614ab91432fd4f57"},"author_claims":{"count":0,"strong_count":0,"snapshot_sha256":"258153158e38e3291e3d48162225fcdb2d5a3ed65a07baac614ab91432fd4f57"},"builder_version":"pith-number-builder-2026-05-17-v1"}