TY - GEN
T1 - A new efficient algorithm for electronic structure calculations
AU - Cancès, Eric
AU - Le Bris, Claude
PY - 2000/12/1
Y1 - 2000/12/1
N2 - The problem under consideration is that of a nonlinear eigenvalue problem, known in Computational Chemistry as the Self-Consistent Field problem (in particular in the setting of the Hartree-Fock equations). We analyse the convergence of existing algorithms and propose a new approach to cure divergence cases that are experimentally observed. Numerical tests performed so far seem to demonstrate the efficiency of our method.
AB - The problem under consideration is that of a nonlinear eigenvalue problem, known in Computational Chemistry as the Self-Consistent Field problem (in particular in the setting of the Hartree-Fock equations). We analyse the convergence of existing algorithms and propose a new approach to cure divergence cases that are experimentally observed. Numerical tests performed so far seem to demonstrate the efficiency of our method.
KW - Computational chemistry
KW - Hartree-Fock equations
KW - Nonlinear eigenvalue problems
KW - Self-Consistent-Field equations
UR - https://www.scopus.com/pages/publications/84893391731
M3 - Conference contribution
AN - SCOPUS:84893391731
SN - 8489925704
SN - 9788489925700
T3 - European Congress on Computational Methods in Applied Sciences and Engineering, ECCOMAS 2000
BT - European Congress on Computational Methods in Applied Sciences and Engineering, ECCOMAS 2000
T2 - European Congress on Computational Methods in Applied Sciences and Engineering, ECCOMAS 2000
Y2 - 11 September 2000 through 14 September 2000
ER -