Reduced Density Matrix Functional Theory (RDMFT) and Linear Response Time-Dependent RDMFT (TD-RDMFT)
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- 关键词：Density matrix functional ; Reduced density matrix ; Density matrix functional theory ; Time ; dependent density matrix functional ; Electron correlation
- 刊名：Topics in Current Chemistry
- 出版年：2016
- 出版时间：2016
- 年：2016
- 卷：368
- 期：1
- 页码：125-183
- 全文大小：671 KB
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Klaas J. H. Giesbertz (21)
20. Institute of Physics, ul. Wolczanska 219, 90-924, Lodz, Poland
21. Theoretical Chemistry, VU University, De Boelelaan 1083, 1081 HV, Amsterdam, The Netherlands - 丛书名：Density-Functional Methods for Excited States
- ISBN：978-3-319-22081-9
- 刊物类别：Chemistry and Materials Science
- 刊物主题：Chemistry
Organic Chemistry
Inorganic Chemistry
Theoretical and Computational Chemistry
Medicinal Chemistry
Biochemistry
Organometallic Chemistry - 出版者：Springer Berlin / Heidelberg
- ISSN：1436-5049
文摘
Recent advances in reduced density matrix functional theory (RDMFT) and linear response time-dependent reduced density matrix functional theory (TD-RDMFT) are reviewed. In particular, we present various approaches to develop approximate density matrix functionals which have been employed in RDMFT. We discuss the properties and performance of most available density matrix functionals. Progress in the development of functionals has been paralleled by formulation of novel RDMFT-based methods for predicting properties of molecular systems and solids. We give an overview of these methods. The time-dependent extension, TD-RDMFT, is a relatively new theory still awaiting practical and generally useful functionals which would work within the adiabatic approximation. In this chapter we concentrate on the formulation of TD-RDMFT response equations and various adiabatic approximations. None of the adiabatic approximations is fully satisfactory, so we also discuss a phase-dependent extension to TD-RDMFT employing the concept of phase-including-natural-spinorbitals (PINOs). We focus on applications of the linear response formulations to two-electron systems, for which the (almost) exact functional is known.