Density functionals with asymptotic-potential corrections are required for the simulation of spectroscopic properties of materials
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Five effects of correction of the asymptotic potential error in density functionals are identified that significantly improve calculated properties of molecular excited states involving charge-transfer character. Newly developed materials-science computational...
2015 ◽
Vol 119
(2)
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pp. 253-262
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2019 ◽
Vol 123
(9)
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pp. 5616-5625
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2020 ◽
2014 ◽
2003 ◽
Vol 68
(1)
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pp. 178-188
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