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A three‐dimensional finite element approach towards molecular SCF computations
Author(s) -
Murakami H.,
Sonnad V.,
Clementi E.
Publication year - 1992
Publication title -
international journal of quantum chemistry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.484
H-Index - 105
eISSN - 1097-461X
pISSN - 0020-7608
DOI - 10.1002/qua.560420418
Subject(s) - computation , finite element method , matrix (chemical analysis) , code (set theory) , computational science , element (criminal law) , hartree–fock method , matrix element , ground state , computer science , algorithm , statistical physics , mathematics , physics , computational chemistry , chemistry , quantum mechanics , thermodynamics , set (abstract data type) , chromatography , particle physics , political science , law , programming language
Fully three‐dimensional, SCF ground‐state computations for the Hartree equation are carried out by a finite element approach that completely avoids forming or storing the Fock matrix. A combination of strategies is used to reduce storage and computational requirements by orders of magnitude over the traditional finite element approach, which makes three‐dimensional molecular orbital computations feasible. Results using the three‐dimensional formulation and computer program are shown for one‐electron systems: He + and H 2 + , and for two‐electron systems: He and H 2 . The best results are within about 30–100 micro‐Hartrees of the exact values of the total energies for the ground states of these systems, indicating that our three‐dimensional approach has been correctly implemented in the computer code.