Second-order kinetic Kohn-Sham lattice model
نویسندگان
چکیده
منابع مشابه
Second order kinetic Kohn-Sham lattice model
In this work we introduce a new semi-implicit second order correction scheme to the kinetic KohnSham lattice model. The new approach is validated by performing realistic exchange-correlation energy calculations of atoms and dimers of the first two rows of the periodic table finding good agreement with the expected values. Additionally we simulate the ethane molecule where we recover the bond le...
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ژورنال
عنوان ژورنال: Physical Review A
سال: 2016
ISSN: 2469-9926,2469-9934
DOI: 10.1103/physreva.93.062504