Literature DB >> 11290088

Multicomponent density-functional theory for electrons and nuclei.

T Kreibich1, E K Gross.   

Abstract

A multicomponent density-functional theory is developed for the combined system of electrons and nuclei. We construct approximate functionals for the electron-nuclear correlation energy and illustrate the theory by explicit calculations for the H+2 molecular ion.

Year:  2001        PMID： 11290088     DOI： 10.1103/PhysRevLett.86.2984

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


  3 in total

1.  On the physical interpretation of the nuclear molecular orbital energy.

Authors:  Jorge Charry; Laura Pedraza-González; Andrés Reyes
Journal:  J Chem Phys       Date:  2017-06-07       Impact factor: 3.488

Review 2.  Quantum effects in complex systems: summarizing remarks.

Authors:  Sharon Hammes-Schiffer
Journal:  Faraday Discuss       Date:  2019-12-16       Impact factor: 4.008

3.  Vibrational analysis on the revised potential energy curve of the low-barrier hydrogen bond in photoactive yellow protein.

Authors:  Yusuke Kanematsu; Hironari Kamikubo; Mikio Kataoka; Masanori Tachikawa
Journal:  Comput Struct Biotechnol J       Date:  2015-10-31       Impact factor: 7.271
  3 in total

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