نتایج جستجو برای: density function theory

تعداد نتایج: 2204479  

Journal: :Journal of Computer Chemistry, Japan 2014

Journal: :Physical review research 2023

An approach to generalize any kind of collinear functional in density theory noncollinear functionals is proposed. This satisfies the correct limit for functional, guaranteeing that exact after generalization still spins. Besides, it has well-defined and numerically stable derivatives, a desired feature spin-flip time-dependent theory. Furthermore, provides local torque, hinting at its applicat...

Journal: :Physical Review A 2010

Journal: :Physical Review A 2006

Journal: :Physical Review A 2002

Journal: :WIREs Computational Molecular Science 2019

Journal: :Advances in Physics: X 2020

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