Semiclassical atom theory applied to solid-state physics

Lucian A. Constantin; Aleksandrs Terentjevs; Fabio Delia Sala; Pietro Cortona; Eduardo Fabiano

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Semiclassical atom theory applied to solid-state physics

机译：半经典原子理论在固态物理学中的应用

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Using the semiclassical neutral atom theory, we extend to fourth order the modified gradient expansion of the exchange energy of density functional theory. This expansion can be applied both to large atoms and solid-state problems. Moreover, we show that it can be employed to construct a simple and nonempirical generalized gradient approximation (GGA) exchange-correlation functional competitive with state-of-the-art GGAs for solids, but also reasonably accurate for large atoms and ordinary chemistry.

机译：使用半经典中性原子理论，我们将密度泛函理论交换能量的修正梯度展开扩展到四阶。这种扩展可以应用于大原子和固态问题。此外，我们证明了它可用于构建与固体的最新GGA竞争的简单且非经验的广义梯度近似（GGA）交换相关函数，但对于大原子和常规化学也相当准确。

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来源
《Physical review》 |2016年第4期|045126.1-045126.9|共9页
作者
Lucian A. Constantin; Aleksandrs Terentjevs; Fabio Delia Sala; Pietro Cortona; Eduardo Fabiano;
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Center for Biomolecular Nanotechnologies @UNILE, Istituto Italiano di Tecnologia, Via Barsanti, I-73010 Arnesano, Italy;

Istituto Nanoscienze-CNR, Euromediterranean Center for Nanomaterial Modelling and Technology (ECMT), Via per Arnesano 73100 Lecce, Italy;

Istituto Nanoscienze-CNR, Euromediterranean Center for Nanomaterial Modelling and Technology (ECMT), Via per Arnesano 73100 Lecce, Italy,Center for Biomolecular Nanotechnologies @UNILE, Istituto Italiano di Tecnologia, Via Barsanti, I-73010 Arnesano, Italy;

Laboratoire Structures, Proprietes et Modelisation des Solides, CNRS UMR 8580, Ecole Centrale Paris, Grand Voie des Vignes, F-92295 Chatenay-Malabry, France;

Istituto Nanoscienze-CNR, Euromediterranean Center for Nanomaterial Modelling and Technology (ECMT), Via per Arnesano 73100 Lecce, Italy,Center for Biomolecular Nanotechnologies @UNILE, Istituto Italiano di Tecnologia, Via Barsanti, I-73010 Arnesano, Italy;

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Semiclassical atom theory applied to solid-state physics

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