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Title: Excited-state electronic structure of molecules using many-body Green’s functions: Quasiparticles and electron–hole excitations with VOTCA-XTP

Abstract

Here, we present the open-source VOTCA-XTP software for the calculation of the excited-state electronic structure of molecules using many-body Green’s function theory in the GW approximation with the Bethe–Salpeter equation (BSE). This work provides a summary of the underlying theory and discusses the details of its implementation based on Gaussian orbitals, including resolution-of-identity techniques and different approaches to the frequency integration of the self-energy or acceleration by offloading compute-intensive matrix operations using graphics processing units in a hybrid OpenMP/Cuda scheme. A distinctive feature of VOTCA–XTP is the capability to couple the calculation of electronic excitations to a classical polarizable environment on an atomistic level in a coupled quantum- and molecular-mechanics (QM/MM) scheme, where a complex morphology can be imported from Molecular Dynamics simulations. The capabilities and limitations of the GW–BSE implementation are illustrated with two examples. First, we study the dependence of optically active electron–hole excitations in a series of diketopyrrolopyrrole-based oligomers on molecular-architecture modifications and the number of repeat units. Second, we use the GW–BSE/MM setup to investigate the effect of polarization on localized and intermolecular charge-transfer excited states in morphologies of low-donor content rubrene–fullerene mixtures. These showcases demonstrate that our implementation currently allows us to treat systems withmore » up to 2500 basis functions on regular shared-memory workstations, providing accurate descriptions of quasiparticle and coupled electron–hole excited states of various characters on an equal footing.« less

Authors:
ORCiD logo [1]; ORCiD logo [1]; ORCiD logo [2]; ORCiD logo [1];  [1]; ORCiD logo [3]; ORCiD logo [4]; ORCiD logo [5]; ORCiD logo [5];  [1]; ORCiD logo [1]
+ Show Author Affiliations
  1. Eindhoven Univ. of Technology (Netherlands)
  2. Eindhoven Univ. of Technology (Netherlands); Univ. of California, Los Angeles, CA (United States)
  3. Los Alamos National Lab. (LANL), Los Alamos, NM (United States)
  4. Los Alamos National Lab. (LANL), Los Alamos, NM (United States); Univ. of Colorado, Boulder, CO (United States)
  5. Netherlands eScience Center, Amsterdam (Netherlands)
Publication Date:
Research Org.:
Los Alamos National Laboratory (LANL), Los Alamos, NM (United States)
Sponsoring Org.:
USDOE; Netherlands Organisation for Scientific Research (NW)
OSTI Identifier:
1630887
Report Number(s):
LA-UR-20-20299
Journal ID: ISSN 0021-9606; TRN: US2200714
Grant/Contract Number:  
89233218CNA000001
Resource Type:
Accepted Manuscript
Journal Name:
Journal of Chemical Physics
Additional Journal Information:
Journal Volume: 152; Journal Issue: 11; Journal ID: ISSN 0021-9606
Publisher:
American Institute of Physics (AIP)
Country of Publication:
United States
Language:
English
Subject:
74 ATOMIC AND MOLECULAR PHYSICS; excited states; Green's functions; electronic structure; GW-BSE; QM/MM

Citation Formats

Tirimbò, G., Sundaram, V., Çaylak, O., Scharpach, W., Sijen, J., Junghans, Christoph, Brown, Joshua Scott, Ruiz, F. Zapata, Renaud, N., Wehner, J., and Baumeier, B. Excited-state electronic structure of molecules using many-body Green’s functions: Quasiparticles and electron–hole excitations with VOTCA-XTP. United States: N. p., 2020. Web. doi:10.1063/1.5144277.
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Tirimbò, G., Sundaram, V., Çaylak, O., Scharpach, W., Sijen, J., Junghans, Christoph, Brown, Joshua Scott, Ruiz, F. Zapata, Renaud, N., Wehner, J., & Baumeier, B. Excited-state electronic structure of molecules using many-body Green’s functions: Quasiparticles and electron–hole excitations with VOTCA-XTP. United States. https://doi.org/10.1063/1.5144277
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Tirimbò, G., Sundaram, V., Çaylak, O., Scharpach, W., Sijen, J., Junghans, Christoph, Brown, Joshua Scott, Ruiz, F. Zapata, Renaud, N., Wehner, J., and Baumeier, B. Mon . "Excited-state electronic structure of molecules using many-body Green’s functions: Quasiparticles and electron–hole excitations with VOTCA-XTP". United States. https://doi.org/10.1063/1.5144277. https://www.osti.gov/servlets/purl/1630887.
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@article{osti_1630887,
title = {Excited-state electronic structure of molecules using many-body Green’s functions: Quasiparticles and electron–hole excitations with VOTCA-XTP},
author = {Tirimbò, G. and Sundaram, V. and Çaylak, O. and Scharpach, W. and Sijen, J. and Junghans, Christoph and Brown, Joshua Scott and Ruiz, F. Zapata and Renaud, N. and Wehner, J. and Baumeier, B.},
abstractNote = {Here, we present the open-source VOTCA-XTP software for the calculation of the excited-state electronic structure of molecules using many-body Green’s function theory in the GW approximation with the Bethe–Salpeter equation (BSE). This work provides a summary of the underlying theory and discusses the details of its implementation based on Gaussian orbitals, including resolution-of-identity techniques and different approaches to the frequency integration of the self-energy or acceleration by offloading compute-intensive matrix operations using graphics processing units in a hybrid OpenMP/Cuda scheme. A distinctive feature of VOTCA–XTP is the capability to couple the calculation of electronic excitations to a classical polarizable environment on an atomistic level in a coupled quantum- and molecular-mechanics (QM/MM) scheme, where a complex morphology can be imported from Molecular Dynamics simulations. The capabilities and limitations of the GW–BSE implementation are illustrated with two examples. First, we study the dependence of optically active electron–hole excitations in a series of diketopyrrolopyrrole-based oligomers on molecular-architecture modifications and the number of repeat units. Second, we use the GW–BSE/MM setup to investigate the effect of polarization on localized and intermolecular charge-transfer excited states in morphologies of low-donor content rubrene–fullerene mixtures. These showcases demonstrate that our implementation currently allows us to treat systems with up to 2500 basis functions on regular shared-memory workstations, providing accurate descriptions of quasiparticle and coupled electron–hole excited states of various characters on an equal footing.},
doi = {10.1063/1.5144277},
journal = {Journal of Chemical Physics},
number = 11,
volume = 152,
place = {United States},
year = {Mon Mar 16 00:00:00 EDT 2020},
month = {Mon Mar 16 00:00:00 EDT 2020}
}
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