Pseudodiagonalization Method for Accelerating Nonlinear Subspace Diagonalization in Density Functional Theory.
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DOI: 10.1021/acs.jctc.2c00166
Abstract: In density functional theory, each self-consistent field (SCF) nonlinear step updates the discretized Kohn-Sham orbitals by solving a linear eigenvalue problem. The concept of pseudodiagonalization is to solve this linear eigenvalue problem approximately and specifically… read more here.
Keywords: pseudodiagonalization; theory; functional theory; eigenvalue problem ... See more keywords