Self-consistent electronic-band-structure calculation forHg3AsF6
نویسندگان
چکیده
منابع مشابه
Adaptive Regularized Self-Consistent Field Iteration with Exact Hessian for Electronic Structure Calculation
The self-consistent field (SCF) iteration has been used ubiquitously for solving the Kohn-Sham (KS) equation or the minimization of the KS total energy functional with respect to orthogonality constraints in electronic structure calculations. Although SCF with heuristics such as charge mixing often works remarkably well on many problems, it is well known that its convergence can be unpredictabl...
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ژورنال
عنوان ژورنال: Physical Review B
سال: 1985
ISSN: 0163-1829
DOI: 10.1103/physrevb.31.2881