Response function analysis of excited-state kinetic energy functional constructed by splitting k-space

Hemanadhan M.; Harbola M.K.

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Response function analysis of excited-state kinetic energy functional constructed by splitting k-space

机译：分裂k空间构造的激发态动能函数的响应函数分析

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Over the past decade, fundamentals of time-independent density functional theory for excited state have been established. However, construction of energy functionals for excited states remains a challenging problem. We have developed a method for obtaining these functionals by splitting k-space according to the occupation of orbitals. In this paper we demonstrate the accuracy of kinetic energy functional thus obtained for excited states with two sets of vacant orbitals. We then perform a response function analysis of the functional proposed and show why our method could be the method of choice for the construction of excited state energy functionals.

机译：在过去的十年中，建立了与时间无关的激发态密度泛函理论的基础。然而，为激发态构建能量功能仍然是一个具有挑战性的问题。我们已经开发了一种根据轨道的占用情况通过分割k空间来获得这些功能的方法。在本文中，我们证明了具有两组空轨道的激发态所获得的动能泛函的准确性。然后，我们对所提出的函数进行响应函数分析，并说明为什么我们的方法可以成为构造激发态能量函数的首选方法。

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《The European physical journal, D. Atomic, molecular, and optical physics》 |2012年第2期|共5页
作者
Hemanadhan M.; Harbola M.K.;
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正文语种 eng
中图分类分子物理学、原子物理学;
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1. Response function analysis of excited-state kinetic energy functional constructed by splitting k-space [J] . Hemanadhan M., Harbola M.K. The European physical journal, D. Atomic, molecular, and optical physics . 2012,第2期

机译：分裂k空间构造的激发态动能函数的响应函数分析
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Response function analysis of excited-state kinetic energy functional constructed by splitting k-space

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