Finite element Hartree–Fock calculations in three dimensions for atoms and small molecules

التفاصيل البيبلوغرافية
العنوان: Finite element Hartree–Fock calculations in three dimensions for atoms and small molecules
المؤلفون: Moritz Braun
المصدر: Journal of Computational and Applied Mathematics. 270:100-108
بيانات النشر: Elsevier BV, 2014.
سنة النشر: 2014
مصطلحات موضوعية: Helium atom, Applied Mathematics, Hartree–Fock method, Unrestricted Hartree–Fock, Molecular physics, Finite element method, Computational Mathematics, chemistry.chemical_compound, chemistry, Atom, Physics::Atomic and Molecular Clusters, Restricted open-shell Hartree–Fock, Physics::Atomic Physics, Physics::Chemical Physics, Open shell, Post-Hartree–Fock, Mathematics
الوصف: The present contribution describes a three dimensional finite element approach to the solution of the closed shell Hartree–Fock equations for small molecules. The computational method used to perform such three dimensional finite element Hartree–Fock calculations is based on the use of a factorized Green’s function for both the solution of the three dimensional Schrodinger-type equations as well as of the Poisson equation. Results of such calculations are reported for the helium atom, the beryllium atom, and the three molecules methane, water and ammonia and are compared with highly accurate literature values for the atoms and the results of Gaussian basis set calculations performed with NWCHEM for the molecules.
تدمد: 0377-0427
DOI: 10.1016/j.cam.2014.02.012
URL الوصول: https://explore.openaire.eu/search/publication?articleId=doi_________::99bfa3cebb294c45383adf35c2ac2386
https://doi.org/10.1016/j.cam.2014.02.012
Rights: OPEN
رقم الانضمام: edsair.doi...........99bfa3cebb294c45383adf35c2ac2386
قاعدة البيانات: OpenAIRE
الوصف
تدمد:03770427
DOI:10.1016/j.cam.2014.02.012