Acceleration of Self-consistent-Field Convergence by Combining Conventional Diagonalization and a Diagonalization-Free Procedure

作者：Baldes Alexander^*; Klopper Wim; Simunek Jan; Noga Jozef; Weigend Florian

来源：Journal of Computational Chemistry, 2011, 32(14): 3129-3134.

DOI：10.1002/jcc.21877

• self-consistent field
• convergence acceleration
• diagonalization

A new scheme that combines conventional matrix diagonalization with the recently proposed diagonalization-free algorithm has been developed to obtain the density matrix for the next self-consistent-field iteration from the Fock matrix of the current iteration. In this manner, the advantages of the two methods are combined. The more rapid convergence of the diagonalization-free algorithm for density matrices rather close to self consistence and the more robust convergence of the conventional matrix diagonalization further away from self-consistence. The scheme has been implemented in the one-and two-component self-consistent-field procedures in the program system TURBOMOLE. The number of iterations is typically reduced by about 10%, but savings are usually much larger for slowly converging cases.

• 出版日期2011-11-15