最优化“调控”区间分离密度泛函理论的研究进展

doi:10.3866/PKU.WHXB201605301

Abstract

Abstract:

It is the goal of density functional theory (DFT) researchers to develop the functional formalism of exchange-correlation (XC) with high accuracy and efficiency. Conventional functionals have issues when predicting the properties of the ground and excited states of atomic and molecular systems, and they do not show universal predictions. On the other hand, high-level theory methods such as the couple-cluster (CC) method and many-body perturbation theory (MBPT) based on GW (i.e., the dressed Green's function (G) and the dynamically screened Coulomb interaction (W)) approximation require very expensive computational cost and therefore the size of the systems studied and the practicability are limited. Recently, the optimally tuned range-separated (RS) functional has been developed to partly alleviate the above issues and has attracted great attention because it can achieve a level of accuracy comparable to the high-level method but with low computational cost. In this review, we first provide an overview of the theory in this field and then introduce the optimal tuning concept based on the RS functional. We combine the recent theoretical studies to evaluate their performance in practical calculations. Finally, we give some prospects for the future development and application of the optimally tuned approach.

Key words: Density functional theory, Time-dependent density functional theory, Optimally-tuned rangeseparated functional, Band gap

Hai-Tao SUN,Cheng ZHONG,Zhen-Rong SUN. Recent Advances in the Optimally "Tuned" Range-Separated Density Functional Theory[J]. Acta Phys. -Chim. Sin. 2016, 32(9), 2197-2208. doi: 10.3866/PKU.WHXB201605301

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Recent Advances in the Optimally "Tuned" Range-Separated Density Functional Theory

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