Literature DB >> 27305987

Perspective: Fundamental aspects of time-dependent density functional theory.

Neepa T Maitra1.   

Abstract

In the thirty-two years since the birth of the foundational theorems, time-dependent density functional theory has had a tremendous impact on calculations of electronic spectra and dynamics in chemistry, biology, solid-state physics, and materials science. Alongside the wide-ranging applications, there has been much progress in understanding fundamental aspects of the functionals and the theory itself. This Perspective looks back to some of these developments, reports on some recent progress and current challenges for functionals, and speculates on future directions to improve the accuracy of approximations used in this relatively young theory.

Entities:  

Year:  2016        PMID: 27305987     DOI: 10.1063/1.4953039

Source DB:  PubMed          Journal:  J Chem Phys        ISSN: 0021-9606            Impact factor:   3.488


  11 in total

1.  Perspective: Quantum mechanical methods in biochemistry and biophysics.

Authors:  Qiang Cui
Journal:  J Chem Phys       Date:  2016-10-14       Impact factor: 3.488

2.  Time-dependent pair density from the principle of minimum Fisher information.

Authors:  Á Nagy
Journal:  J Mol Model       Date:  2018-08-15       Impact factor: 1.810

3.  Z-isomerization of retinoids through combination of monochromatic photoisomerization and metal catalysis.

Authors:  Shirin Kahremany; Christopher Lane Sander; Gregory P Tochtrop; Adam Kubas; Krzysztof Palczewski
Journal:  Org Biomol Chem       Date:  2019-08-28       Impact factor: 3.876

4.  Machine Learning for Electronically Excited States of Molecules.

Authors:  Julia Westermayr; Philipp Marquetand
Journal:  Chem Rev       Date:  2020-11-19       Impact factor: 60.622

5.  Band gaps of crystalline solids from Wannier-localization-based optimal tuning of a screened range-separated hybrid functional.

Authors:  Dahvyd Wing; Guy Ohad; Jonah B Haber; Marina R Filip; Stephen E Gant; Jeffrey B Neaton; Leeor Kronik
Journal:  Proc Natl Acad Sci U S A       Date:  2021-08-24       Impact factor: 11.205

6.  Superadiabatic Forces via the Acceleration Gradient in Quantum Many-Body Dynamics.

Authors:  Moritz Brütting; Thomas Trepl; Daniel de Las Heras; Matthias Schmidt
Journal:  Molecules       Date:  2019-10-11       Impact factor: 4.411

7.  Nonadiabatic dynamics of cobalt tricarbonyl nitrosyl for ligand dissociation induced by electronic excitation.

Authors:  Yeonghun Lee; Grigory Kolesov; Xiaolong Yao; Efthimios Kaxiras; Kyeongjae Cho
Journal:  Sci Rep       Date:  2021-04-26       Impact factor: 4.379

8.  Multicolor polymeric carbon dots: synthesis, separation and polyamide-supported molecular fluorescence.

Authors:  Bo Zhi; Xiaoxiao Yao; Meng Wu; Arielle Mensch; Yi Cui; Jiahua Deng; Juan J Duchimaza-Heredia; Kasidet Jing Trerayapiwat; Thomas Niehaus; Yoshio Nishimoto; Benjamin P Frank; Yongqian Zhang; Riley E Lewis; Elaine A Kappel; Robert J Hamers; Howard D Fairbrother; Galya Orr; Catherine J Murphy; Qiang Cui; Christy L Haynes
Journal:  Chem Sci       Date:  2020-12-22       Impact factor: 9.825

9.  Neutral excitation density-functional theory: an efficient and variational first-principles method for simulating neutral excitations in molecules.

Authors:  Subhayan Roychoudhury; Stefano Sanvito; David D O'Regan
Journal:  Sci Rep       Date:  2020-06-02       Impact factor: 4.379

10.  Excited States Computation of Models of Phenylalanine Protein Chains: TD-DFT and Composite CC2/TD-DFT Protocols.

Authors:  Marine Lebel; Thibaut Very; Eric Gloaguen; Benjamin Tardivel; Michel Mons; Valérie Brenner
Journal:  Int J Mol Sci       Date:  2022-01-06       Impact factor: 5.923

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