Literature DB >> 29250615

The Bethe-Salpeter equation in chemistry: relations with TD-DFT, applications and challenges.

Xavier Blase1, Ivan Duchemin, Denis Jacquemin.   

Abstract

We review the many-body Green's function Bethe-Salpeter equation (BSE) formalism that is rapidly gaining importance for the study of the optical properties of molecular organic systems. We emphasize in particular its similarities and differences with time-dependent density functional theory (TD-DFT), both methods sharing the same formal O(N4) computing time scaling with system size. By comparison with higher level wavefunction based methods and experimental results, the advantages of BSE over TD-DFT are presented, including an accurate description of charge-transfer states and an improved accuracy for the challenging cyanine dyes. We further discuss the models that have been developed for including environmental effects. Finally, we summarize the challenges to be faced so that BSE reaches the same popularity as TD-DFT.

Entities:  

Year:  2018        PMID: 29250615     DOI: 10.1039/c7cs00049a

Source DB:  PubMed          Journal:  Chem Soc Rev        ISSN: 0306-0012            Impact factor:   54.564


  11 in total

1.  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

2.  The structural origin of the efficient photochromism in natural minerals.

Authors:  Pauline Colinet; Hannah Byron; Sami Vuori; Juha-Pekka Lehtiö; Pekka Laukkanen; Ludo Van Goethem; Mika Lastusaari; Tangui Le Bahers
Journal:  Proc Natl Acad Sci U S A       Date:  2022-06-02       Impact factor: 12.779

3.  Full-frequency dynamical Bethe-Salpeter equation without frequency and a study of double excitations.

Authors:  Sylvia J Bintrim; Timothy C Berkelbach
Journal:  J Chem Phys       Date:  2022-01-28       Impact factor: 3.488

4.  Renormalized Singles Green's Function in the T-Matrix Approximation for Accurate Quasiparticle Energy Calculation.

Authors:  Jiachen Li; Zehua Chen; Weitao Yang
Journal:  J Phys Chem Lett       Date:  2021-07-01       Impact factor: 6.888

5.  Electronic Excitations in Complex Molecular Environments: Many-Body Green's Functions Theory in VOTCA-XTP.

Authors:  Jens Wehner; Lothar Brombacher; Joshua Brown; Christoph Junghans; Onur Çaylak; Yuriy Khalak; Pranav Madhikar; Gianluca Tirimbò; Björn Baumeier
Journal:  J Chem Theory Comput       Date:  2018-11-21       Impact factor: 6.006

6.  Assessment of the Ab Initio Bethe-Salpeter Equation Approach for the Low-Lying Excitation Energies of Bacteriochlorophylls and Chlorophylls.

Authors:  Zohreh Hashemi; Linn Leppert
Journal:  J Phys Chem A       Date:  2021-03-03       Impact factor: 2.781

7.  Nature of Optical Excitations in Porphyrin Crystals: A Joint Experimental and Theoretical Study.

Authors:  Maurizia Palummo; Luisa Raimondo; Conor Hogan; Claudio Goletti; Silvia Trabattoni; Adele Sassella
Journal:  J Phys Chem Lett       Date:  2021-01-11       Impact factor: 6.475

8.  The GW/BSE Method in Magnetic Fields.

Authors:  Christof Holzer; Ansgar Pausch; Wim Klopper
Journal:  Front Chem       Date:  2021-11-25       Impact factor: 5.221

9.  The Bethe-Salpeter formalism with polarisable continuum embedding: reconciling linear-response and state-specific features.

Authors:  Ivan Duchemin; Ciro A Guido; Denis Jacquemin; Xavier Blase
Journal:  Chem Sci       Date:  2018-04-05       Impact factor: 9.825

10.  Molecular vibrations reduce the maximum achievable photovoltage in organic solar cells.

Authors:  Michel Panhans; Sebastian Hutsch; Johannes Benduhn; Karl Sebastian Schellhammer; Vasileios C Nikolis; Tim Vangerven; Koen Vandewal; Frank Ortmann
Journal:  Nat Commun       Date:  2020-03-20       Impact factor: 14.919

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