2007/04/03 by Rajendra Prasad, Prasad, Rajendra
Mathematics · Physics and Astronomy · #Advanced Chemical Physics Studies #Atomic and Molecular Physics #Boundary (topology) #Boundary value problem #Coulomb #Degenerate energy levels #Diffusion Monte Carlo #Electron #FOS: Physical sciences #Ground state #Mathematical analysis #Mathematics #Monte Carlo method #Monte Carlo molecular modeling #Nuclear physics research studies #Physics #Quantum Monte Carlo #Quantum mechanics #Schrödinger equation #Statistical physics #Strongly Correlated Electrons (cond-mat.str-el) #cond-mat.str-el
paper · pdf · doi:10.48550/arxiv.0704.0383
published in arXiv (Cornell University) (Cornell University)
arxiv created 2007/04/03 · openalex publication_date 2007/04/03 · arxiv updated 2009/12/01 · openalex created_date 2025/10/10 · openalex updated_date 2026/08/05
In an attempt to bypass the sign problem in quantum Monte Carlo simulation of electronic systems within the framework of fixed node approach, we derive the exclusion principle "Two electrons can't be at the same external isopotential surface simultaneously" using the first postulate of quantum mechanics. We propose the exact Coulomb-Exchange nodal surface i.e. the exact boundary condition to solve the non-relativistic Schrodinger equation for the non-degenerate ground state of atoms and molecules. This boundary condition was applied to compute the ground state energies of N, Ne, Li2, Be2, B2, C2, N2, O2, F2, and H2O systems using diffusion Monte Carlo method. The ground state energies thus obtained agree well with the exact estimate of non-relativistic energies.