Literature DB >> 23368591

Universal dynamical steps in the exact time-dependent exchange-correlation potential.

P Elliott1, J I Fuks, A Rubio, N T Maitra.   

Abstract

We show that the exact exchange-correlation potential of time-dependent density-functional theory displays dynamical step structures that have a spatially nonlocal and time nonlocal dependence on the density. Using one-dimensional two-electron model systems, we illustrate these steps for a range of nonequilibrium dynamical situations relevant for modeling of photochemical or physical processes: field-free evolution of a nonstationary state, resonant local excitation, resonant complete charge transfer, and evolution under an arbitrary field. A lack of these steps in the usual approximations yields inaccurate dynamics, for example, predicting faster dynamics and incomplete charge transfer.

Mesh:

Year:  2012        PMID: 23368591     DOI: 10.1103/PhysRevLett.109.266404

Source DB:  PubMed          Journal:  Phys Rev Lett        ISSN: 0031-9007            Impact factor:   9.161


  6 in total

1.  Time-resolved spectroscopy in time-dependent density functional theory: an exact condition.

Authors:  Johanna I Fuks; Kai Luo; Ernesto D Sandoval; Neepa T Maitra
Journal:  Phys Rev Lett       Date:  2015-05-05       Impact factor: 9.161

2.  Kinetic and interaction components of the exact time-dependent correlation potential.

Authors:  Kai Luo; Johanna I Fuks; Ernesto D Sandoval; Peter Elliott; Neepa T Maitra
Journal:  J Chem Phys       Date:  2014-05-14       Impact factor: 3.488

3.  Kohn-Sham approach to quantum electrodynamical density-functional theory: Exact time-dependent effective potentials in real space.

Authors:  Johannes Flick; Michael Ruggenthaler; Heiko Appel; Angel Rubio
Journal:  Proc Natl Acad Sci U S A       Date:  2015-12-01       Impact factor: 11.205

4.  Real-Time Description of the Electronic Dynamics for a Molecule Close to a Plasmonic Nanoparticle.

Authors:  Silvio Pipolo; Stefano Corni
Journal:  J Phys Chem C Nanomater Interfaces       Date:  2016-11-21       Impact factor: 4.126

5.  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

6.  Self-Consistent Density-Functional Embedding: A Novel Approach for Density-Functional Approximations.

Authors:  Uliana Mordovina; Teresa E Reinhard; Iris Theophilou; Heiko Appel; Angel Rubio
Journal:  J Chem Theory Comput       Date:  2019-09-20       Impact factor: 6.006

  6 in total

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