Literature DB >> 15117259

Time-dependent density functional theory.

M A L Marques1, E K U Gross.   

Abstract

Time-dependent density functional theory (TDDFT) can be viewed as an exact reformulation of time-dependent quantum mechanics, where the fundamental variable is no longer the many-body wave function but the density. This time-dependent density is determined by solving an auxiliary set of noninteracting Schrodinger equations, the Kohn-Sham equations. The nontrivial part of the many-body interaction is contained in the so-called exchange-correlation potential, for which reasonably good approximations exist. Within TDDFT two regimes can be distinguished: (a) If the external time-dependent potential is "small," the complete numerical solution of the time-dependent Kohn-Sham equations can be avoided by the use of linear response theory. This is the case, e.g., for the calculation of photoabsorption spectra. (b) For a "strong" external potential, a full solution of the time-dependent Kohn-Sham equations is in order. This situation is encountered, for instance, when matter interacts with intense laser fields. In this review we give an overview of TDDFT from its theoretical foundations to several applications both in the linear and in the nonlinear regime.

Year:  2004        PMID: 15117259     DOI: 10.1146/annurev.physchem.55.091602.094449

Source DB:  PubMed          Journal:  Annu Rev Phys Chem        ISSN: 0066-426X            Impact factor:   12.703


  31 in total

1.  Linear and nonlinear optical properties of azobenzene derivatives.

Authors:  P Krawczyk; A Kaczmarek; R Zaleśny; K Matczyszyn; W Bartkowiak; M Ziółkowski; P Cysewski
Journal:  J Mol Model       Date:  2009-01-14       Impact factor: 1.810

2.  Bridging quantum and classical plasmonics with a quantum-corrected model.

Authors:  Ruben Esteban; Andrei G Borisov; Peter Nordlander; Javier Aizpurua
Journal:  Nat Commun       Date:  2012-05-08       Impact factor: 14.919

3.  Computational design of small phenothiazine dyes for dye-sensitized solar cells by functionalizations affecting the thiophene unit.

Authors:  Wei Han Tu; Yi Yin Tan; Omkar Rege; Sergei Manzhos
Journal:  J Mol Model       Date:  2015-03-07       Impact factor: 1.810

4.  Computational Approach to Molecular Catalysis by 3d Transition Metals: Challenges and Opportunities.

Authors:  Konstantinos D Vogiatzis; Mikhail V Polynski; Justin K Kirkland; Jacob Townsend; Ali Hashemi; Chong Liu; Evgeny A Pidko
Journal:  Chem Rev       Date:  2018-10-30       Impact factor: 60.622

5.  Molecular design of donor-acceptor dyes for efficient dye-sensitized solar cells I: a DFT study.

Authors:  Reda M El-Shishtawy; Abdullah M Asiri; Saadullah G Aziz; Shaaban A K Elroby
Journal:  J Mol Model       Date:  2014-05-28       Impact factor: 1.810

6.  Comparative theoretical study of the UV/Vis absorption spectra of styrylpyridine compounds using TD-DFT calculations.

Authors:  Maria Eugenia Castro; M Judith Percino; Victor M Chapela; Guillermo Soriano-Moro; Margarita Ceron; Francisco J Melendez
Journal:  J Mol Model       Date:  2012-10-11       Impact factor: 1.810

7.  Oxygen K-edge X-ray Absorption Spectra.

Authors:  Federica Frati; Myrtille O J Y Hunault; Frank M F de Groot
Journal:  Chem Rev       Date:  2020-04-10       Impact factor: 60.622

8.  Co-Tetraphenylporphyrin (co-TPP) in TM-TPP (TM = Fe, Co, Ni, Cu, and Zn) series: a new optical material under DFT.

Authors:  E V Shah; V Kumar; B K Sharma; K Rajput; V P Chaudhary; D R Roy
Journal:  J Mol Model       Date:  2018-08-18       Impact factor: 1.810

9.  Benchmarking the Performance of Time-Dependent Density Functional Theory Methods on Biochromophores.

Authors:  Yihan Shao; Ye Mei; Dage Sundholm; Ville R I Kaila
Journal:  J Chem Theory Comput       Date:  2019-12-26       Impact factor: 6.006

10.  Experimental and theoretical investigations of spectroscopic properties of azobenzene derivatives in solution.

Authors:  Robert Zaleśny; Katarzyna Matczyszyn; Anna Kaczmarek; Wojciech Bartkowiak; Piotr Cysewski
Journal:  J Mol Model       Date:  2007-04-17       Impact factor: 1.810

View more

北京卡尤迪生物科技股份有限公司 © 2022-2023.