Time-dependent density-functional theory for molecules and molecular solids Preface

被引：28

作者：

Casida, Mark E. ^{[1
]}

Chermette, Henry ^{[2
,3
,4
]}

Jacquemin, Denis ^{[5
]}

机构：

[1] Univ Grenoble 1, CNRS, Dept Chim Mol, UMR 5250, F-38041 Grenoble 9, France

[2] Univ Lyon, Lyon, France

[3] Lab Chim Phys Theor, F-69622 Villeurbanne, France

[4] Univ Lyon 1, CNRS, UMR 5182, F-69622 Villeurbanne, France

[5] Fac Univ Notre Dame Paix, Lab Chim Theor Appl, Grp Chim Phys Theor & Struct, B-5000 Namur, Belgium

来源：

JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM | 2009年 / 914卷 / 1-3期

关键词：

Density-functional theory; Excited states; Optical properties; Time-dependent density-functional theory;

D O I：

10.1016/j.theochem.2009.08.013

中图分类号：

O64 [物理化学（理论化学）、化学物理学];

学科分类号：

070304 ; 081704 ;

摘要：

Time-dependent density-functional theory (TDDFT) has become a well-established part of the modern theoretical chemist's toolbox for treating electronic excited states. Yet, though applications of TDDFT abound in quantum chemistry, review articles specifically focusing on TDDFT for chemical applications are relatively rare. This article helps to fill the void by first giving a historical review of TDDFT, with emphasis on molecular excitations and aspects of TDDFT which are important for quantum chemical applications, followed by a discussion of some modern evolutions with emphasis on the articles in this volume, and ending with a few thoughts about the future of TDDFT. (C) 2009 Elsevier B.V. All rights reserved.

引用

页码：1 / 2

页数：2

共 25 条

[1]

[Anonymous], 2008, COMPUTATIONAL METHOD

[2] Time-dependent density functional theory: Past, present, and future [J].

Burke, K ;

Werschnik, J ;

Gross, EKU .

JOURNAL OF CHEMICAL PHYSICS, 2005, 123 (06)

[3]

Burke K, 1998, LECT NOTES PHYS, V500, P116

[4]

Casida M. E., 1996, THEORET COMPUT CHEM

[5]

Casida M. E., 1995, Recent Advances in Density Functional Methods, Part I, P155, DOI DOI 10.1142/9789812830586

[6] Time-dependent density-functional theory for molecules and molecular solids Preface [J].

Casida, Mark E. ;

Chermette, Henry ;

Jacquemin, Denis .

JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM, 2009, 914 (1-3) :1-2

[7]

Casida ME, 2002, ACS SYM SER, V828, P199

[8] octopus: a tool for the application of time-dependent density functional theory [J].

Castro, Alberto ;

Appel, Heiko ;

Oliveira, Micael ;

Rozzi, Carlo A. ;

Andrade, Xavier ;

Lorenzen, Florian ;

Marques, M. A. L. ;

Gross, E. K. U. ;

Rubio, Angel .

PHYSICA STATUS SOLIDI B-BASIC SOLID STATE PHYSICS, 2006, 243 (11) :2465-2488

[9]

DANIEL C, 2003, COORDINATION CHEM RE, V141, P238

[10] Single-reference ab initio methods for the calculation of excited states of large molecules [J].

Dreuw, A ;

Head-Gordon, M .

CHEMICAL REVIEWS, 2005, 105 (11) :4009-4037

← 1 2 3 →