Search in:

Advanced search

Molecular Physics

An International Journal at the Interface Between Chemistry and Physics

Volume 118, 2020 - Issue 21-22: MQM 2019

Submit an article Journal homepage

701

Views

CrossRef citations to date

Altmetric

MQM 2019

Quasirelativistic two-component core excitations and polarisabilities from a damped-response formulation of the Bethe–Salpeter equation

Max KehryTheoretical Chemistry Group, Institute of Physical Chemistry, Karlsruhe Institute of Technology (KIT), Karlsruhe, Germany

https://orcid.org/0000-0002-2093-7808

Yannick J. FranzkeTheoretical Chemistry Group, Institute of Physical Chemistry, Karlsruhe Institute of Technology (KIT), Karlsruhe, Germany

https://orcid.org/0000-0002-8344-113X

Christof HolzerTheoretical Chemistry Group, Institute of Physical Chemistry, Karlsruhe Institute of Technology (KIT), Karlsruhe, Germany

https://orcid.org/0000-0001-8234-260X

Wim KlopperTheoretical Chemistry Group, Institute of Physical Chemistry, Karlsruhe Institute of Technology (KIT), Karlsruhe, GermanyCorrespondence[email protected]

https://orcid.org/0000-0002-5219-9328

Article: e1755064 | Received 06 Feb 2020, Accepted 26 Mar 2020, Published online: 23 May 2020

Cite this article
https://doi.org/10.1080/00268976.2020.1755064
CrossMark

Full Article
Figures & data
References
Supplemental
Citations
Metrics
Reprints & Permissions

References

X. Gui, C. Holzer, and W. Klopper, J. Chem. Theory Comput. 14, 2127 (2018).
PubMed Web of Science ®Google Scholar
C. Faber, P. Boulanger, C. Attaccalite, I. Duchemin, and X. Blase, Phil. Trans. R. Soc. A 372, 20130271 (2014).
Web of Science ®Google Scholar
L. Xia, J. Fan, W. Min, and M. Yuchen, Wiley Interdiscip. Rev.: Comput. Mol. Sci 6, 532 (2016).
Web of Science ®Google Scholar
C. Holzer and W. Klopper, J. Chem. Phys. 149, 101101 (2018).
PubMed Web of Science ®Google Scholar
C. Holzer and W. Klopper, J. Chem. Phys. 150, 204116 (2019).
PubMed Web of Science ®Google Scholar
X. Blase and C. Attaccalite, Appl. Phys. Lett. 99, 171909 (2011).
Web of Science ®Google Scholar
I. Duchemin, T. Deutsch, and X. Blase, Phys. Rev. Lett. 109, 167801 (2012).
PubMed Web of Science ®Google Scholar
S. Körbel, P. Boulanger, I. Duchemin, X. Blase, M.A. Marques, and S. Botti, J. Chem. Theory Comput. 10, 3934 (2014).
PubMed Web of Science ®Google Scholar
F. Bruneval, S.M. Hamed, and J.B. Neaton, J. Chem. Phys. 142, 244101 (2015).
PubMed Web of Science ®Google Scholar
D. Jacquemin, I. Duchemin, and X. Blase, J. Chem. Theory Comput. 11, 5340 (2015).
PubMed Web of Science ®Google Scholar
D. Jacquemin, I. Duchemin, and X. Blase, J. Chem. Theory Comput. 11, 3290 (2015).
PubMed Web of Science ®Google Scholar
D. Jacquemin, I. Duchemin, A. Blondel, and X. Blase, J. Chem. Theory Comput. 12, 3969 (2016).
PubMed Web of Science ®Google Scholar
D. Jacquemin, I. Duchemin, A. Blondel, and X. Blase, J. Chem. Theory Comput. 13, 767 (2017).
PubMed Web of Science ®Google Scholar
D. Jacquemin, I. Duchemin, and X. Blase, J. Chem. Phys. Lett. 8, 1524 (2017).
Web of Science ®Google Scholar
T. Rangel, S.M. Hamed, F. Bruneval, and J.B. Neaton, J. Chem. Phys. 146, 194108 (2017).
PubMed Web of Science ®Google Scholar
L.S. Cederbaum, W. Domcke, and J. Schirmer, Phys. Rev. A 22, 206 (1980).
Web of Science ®Google Scholar
A. Barth and J. Schirmer, J. Phys. B: At., Mol. Opt. Phys. 18, 867 (1985).
Web of Science ®Google Scholar
F. Frati, F. de Groot, J. Cerezo, F. Santoro, L. Cheng, R. Faber, and S. Coriani, J. Comp. Phys. 151, 064107 (2019).
Google Scholar
J. Liu, D. Matthews, S. Coriani, and L. Cheng, J. Chem. Theory Comput. 15, 1642 (2019).
PubMed Web of Science ®Google Scholar
P. Norman, D.M. Bishop, H.J.A. Jensen, and J. Oddershede, J. Chem. Phys. 123, 194103 (2005).
PubMed Web of Science ®Google Scholar
U. Ekström, P. Norman, V. Carravetta, and H. Ågren, Phys. Rev. Lett. 97, 143001 (2006).
PubMed Web of Science ®Google Scholar
K. Kristensen, J. Kauczor, T. Kjærgaard, and P. Jørgensen, J. Chem. Phys. 131, 044112 (2009).
PubMed Web of Science ®Google Scholar
A. Devarajan, A. Gaenko, and J. Autschbach, J. Chem. Phys. 130, 194102 (2009).
PubMed Web of Science ®Google Scholar
P. Pyykkö, Annu. Rev. Phys. Chem 63, 45 (2012).
PubMed Web of Science ®Google Scholar
J. Autschbach, J. Chem. Phys. 136, 150902 (2012).
PubMed Web of Science ®Google Scholar
D. Cremer, W. Zou, and M. Filatov, Wiley Interdiscip. Rev.: Comput. Mol. Sci 4, 436 (2014).
Web of Science ®Google Scholar
P. Schwerdtfeger, Relativistic Electronic Structure Theory. Part 2. Applications (Elsevier Science, Amsterdam, 2004).
Google Scholar
K.G. Dyall and K. Fægri Jr., Introduction to Relativistic Quantum Chemistry (Oxford University Press, New York, 2007).
Google Scholar
M. Reiher and A. Wolf., Relativistic Quantum Chemistry – The Fundamental Theory of Molecular Science, 2nd ed (Wiley-VCH, Weinheim, 2015).
Google Scholar
W. Liu, Handbook of Relativistic Quantum Chemistry (Springer, Berlin, Heidelberg, 2017).
Google Scholar
W. Liu and D. Peng, J. Chem. Phys. 125, 044102 (2006).
PubMed Web of Science ®Google Scholar
W. Liu and W. Kutzelnigg, J. Chem. Phys. 126, 114107 (2007).
PubMed Web of Science ®Google Scholar
M. Iliaš and T. Saue, J. Chem. Phys. 126, 064102 (2007).
PubMed Web of Science ®Google Scholar
D. Peng and M. Reiher, J. Chem. Phys. 136, 244108 (2012).
PubMed Web of Science ®Google Scholar
D. Peng, N. Middendorf, F. Weigend, and M. Reiher, J. Chem. Phys. 138, 184105 (2013).
PubMed Web of Science ®Google Scholar
Y.J. Franzke, N. Middendorf, and F. Weigend, J. Chem. Phys. 148, 104410 (2018).
Web of Science ®Google Scholar
Y.J. Franzke and F. Weigend, J. Chem. Theory Comput. 15, 1028 (2019).
PubMed Web of Science ®Google Scholar
R. Ahlrichs, M. Bär, M. Häser, H. Horn, and C. Kölmel, Chem. Phys. Lett. 162, 165 (1989).
Web of Science ®Google Scholar
F. Furche, R. Ahlrichs, C. Hättig, W. Klopper, M. Sierka, and F. Weigend, Wiley Interdiscip. Rev.: Comput. Mol. Sci 4, 91 (2014).
Web of Science ®Google Scholar
TURBOMOLE V7.4.1, a development of University of Karlsruhe and Forschungszentrum Karlsruhe GmbH, 1989–2007, 2019, TURBOMOLE GmbH, since 2007, https://www.turbomole.org (accessed Jan. 29, 2020).
Google Scholar
M. Kühn and F. Weigend, J. Chem. Theory Comput. 9, 5341 (2013).
PubMed Web of Science ®Google Scholar
M. Kühn and F. Weigend, J. Chem. Phys. 141, 224302 (2014).
PubMed Web of Science ®Google Scholar
M. Kühn and F. Weigend, J. Chem. Theory Comput. 11, 969 (2015).
PubMed Web of Science ®Google Scholar
K. Krause and W. Klopper, J. Comput. Chem. 38, 383 (2017).
PubMed Web of Science ®Google Scholar
F. Wang, T. Ziegler, E. van Lenthe, S. van Gisbergen, and E.J. Baerends, J. Chem. Phys. 122, 204103 (2005).
PubMed Web of Science ®Google Scholar
J. Gao, W. Zou, W. Liu, Y. Xiao, D. Peng, B. Song, and C. Liu, J. Chem. Phys. 123, 054102 (2005).
PubMed Web of Science ®Google Scholar
M. Kühn and F. Weigend, J. Chem. Phys. 142, 034116 (2015).
PubMed Web of Science ®Google Scholar
F. Weigend, Phys. Chem. Chem. Phys. 4, 4285 (2002).
Web of Science ®Google Scholar
F. Weigend, M. Kattannek, and R. Ahlrichs, J. Chem. Phys. 130, 164106 (2009).
PubMed Web of Science ®Google Scholar
M.K. Armbruster, F. Weigend, C. van Wüllen, and W. Klopper, Phys. Chem. Chem. Phys. 10, 1748 (2008).
PubMed Web of Science ®Google Scholar
E.R. Davidson, J. Comput. Phys. 17, 87 (1975).
Web of Science ®Google Scholar
G.L. Sleijpen and H.A. Van der Vorst, SIAM Rev. 42, 267 (2000).
Web of Science ®Google Scholar
J. Jaramillo, G.E. Scuseria, and M. Ernzerhof, J. Chem. Phys. 118, 1068 (2003).
Web of Science ®Google Scholar
P. Plessow and F. Weigend, J. Comput. Chem. 33, 810 (2012).
PubMed Web of Science ®Google Scholar
S. Lehtola, C. Steigemann, M.J. Oliveira, and M.A. Marques, SoftwareX 7, 1 (2018).
Web of Science ®Google Scholar
OpenMP Architecture Review Boards, OpenMP API shared-memory parallel programming, https://www.openmp.org (accessed Dec. 25, 2019).
Google Scholar
E.P. Almaraz and F. Furche, Initial OpenMP version of aoforce and escf, released with TURBOMOLE V6.3 (2011).
Google Scholar
C. Holzer and Y.J. Franzke, OpenMP version of ridft, rdgrad, and egrad with contributions to mpshift, dscf, and grad; improved OpenMP version of aoforce and escf, released with TURBOMOLE V7.4 (2019) and further improved in V7.5 (commit ID 33fd074d, tag V7-5-initial, January 22, 2020).
Google Scholar
A. Baldes and F. Weigend, Mol. Phys. 111, 2617 (2013).
Web of Science ®Google Scholar
J. Tao, J.P. Perdew, V.N. Staroverov, and G.E. Scuseria, Phys. Rev. Lett. 91, 146401 (2003).
PubMed Web of Science ®Google Scholar
C. Adamo and V. Barone, J. Chem. Phys. 110, 6158 (1999).
Web of Science ®Google Scholar
A.D. Becke, J. Chem. Phys. 98, 1372 (1993).
Web of Science ®Google Scholar
T. Yanai, D.P. Tew, and N.C. Handy, Chem. Phys. Lett. 393, 51 (2004).
Web of Science ®Google Scholar
K.H. Hellwege and A.M. Hellwege, Landolt-Börnstein: Numerical Data and Functional Relationships in Science and Technology. New Series Group II (Springer, Heidelberg, 1976).
Google Scholar
A. Hoy and P. Bunker, J. Mol. Spectrosc. 74, 1 (1979).
Web of Science ®Google Scholar
D.-W. Chen, K.N. Rao, and R.S. McDowell, J. Mol. Spectrosc. 61, 71 (1976).
Web of Science ®Google Scholar
R. Bauernschmitt and R. Ahlrichs, Chem. Phys. Lett. 256, 454 (1996).
Web of Science ®Google Scholar
R. Bauernschmitt, M. Häser, O. Treutler, and R. Ahlrichs, Chem. Phys. Lett. 264, 573 (1997).
Web of Science ®Google Scholar
F. Furche and D. Rappoport, in Computational Photochemistry, edited by M. Olivucci (Elsevier, Amsterdam, 2005), vol. 16 of Computational and Theoretical Chemistry, chap. III, pp. 93–128.
Google Scholar
O. Treutler and R. Ahlrichs, J. Chem. Phys. 102, 346 (1995).
Web of Science ®Google Scholar
L. Visscher and K. Dyall, At. Data Nucl. Data Tables 67, 207 (1997).
Web of Science ®Google Scholar
U. Ekström and P. Norman, Phys. Rev. A 74, 042722 (2006).
Web of Science ®Google Scholar
S. Coriani, O. Christiansen, T. Fransson, and P. Norman, Phys. Rev. A 85, 022507 (2012).
Web of Science ®Google Scholar
T.H. Dunning, J Chem. Phys. 90, 1007 (1989).
Web of Science ®Google Scholar
R.A. Kendall, T.H. Dunning Jr, and R.J. Harrison, J. Chem. Phys. 96, 6796 (1992).
Web of Science ®Google Scholar
D.E. Woon and T.H. Dunning Jr, J. Chem. Phys. 103, 4572 (1995).
Web of Science ®Google Scholar
K. Kaufmann, W. Baumeister, and M. Jungen, J. Phys. B 22, 2223 (1989).
Web of Science ®Google Scholar
F. Weigend, A. Köhn, and C. Hättig, J. Chem. Phys. 116, 3175 (2002).
Web of Science ®Google Scholar
O.-P. Sairanen, A. Kivimäki, E. Nõmmiste, H. Aksela, and S. Aksela, Phys. Rev. A 54, 2834 (1996).
PubMed Web of Science ®Google Scholar
T. Noro, M. Sekiya, and T. Koga, Theor. Chem. Acc. 131, 1124 (2012).
Web of Science ®Google Scholar
J.C. Boettger, Phys. Rev. B 62, 7809 (2000).
Web of Science ®Google Scholar
W. Zou, M. Filatov, and D. Cremer, J. Chem. Phys. 142, 214106 (2015).
PubMed Web of Science ®Google Scholar
A.V. Arbuznikov and M. Kaupp, J. Chem. Phys. 136 (2012014111).
PubMed Web of Science ®Google Scholar
M. Coreno, L. Avaldi, R. Camilloni, K. Prince, M. De Simone, J. Karvonen, R. Colle, and S. Simonucci, Phys. Rev. A 59, 2494 (1999).
Web of Science ®Google Scholar
T.D. Thomas and R.W. Shaw Jr, J. Electron Spectrosc. 5, 1081 (1974).
Web of Science ®Google Scholar
T. Helgaker, S. Coriani, P. Jørgensen, K. Kristensen, J. Olsen, and K. Ruud, Chem. Rev. 112, 543 (2012).
PubMed Web of Science ®Google Scholar
J. Schirmer, A. Trofimov, K. Randall, J. Feldhaus, A. Bradshaw, Y. Ma, C. Chen, and F. Sette, Phys. Rev. A 47, 1136 (1993).
PubMed Web of Science ®Google Scholar
Y. Ma, C. Chen, G. Meigs, K. Randall, and F. Sette, Phys. Rev. A 44, 1848 (1991).
PubMed Web of Science ®Google Scholar
R. Püttner, I. Dominguez, T. Morgan, C. Cisneros, R. Fink, E. Rotenberg, T. Warwick, M. Domke, G. Kaindl, and A. Schlachter, Phys. Rev. A 59, 3415 (1999).
Web of Science ®Google Scholar
M. Piancastelli, A. Hempelmann, F. Heiser, O. Gessner, A. Rüdel, and U. Becker, Phys. Rev. A59, 300 (1999).
Web of Science ®Google Scholar
R. van Leeuwen and E.J. Baerends, Phys. Rev. A 49, 2421 (1994).
PubMed Web of Science ®Google Scholar
J. Adachi, N. Kosugi, and A. Yagishita, J. Phys. B: At. Mol. Opt. Phys 38, R127 (2005).
Web of Science ®Google Scholar
M. Jurvansuu, A. Kivimäki, and S. Aksela, Phys. Rev. A 64, 012502 (2001).
Web of Science ®Google Scholar
T.M. Maier, H. Bahmann, A.V. Arbuznikov, and M. Kaupp, J. Chem. Phys 144, 074106 (2016).
PubMed Web of Science ®Google Scholar
J. Paier, M. Marsman, and G. Kresse, Phys. Rev. B 78, 121201 (2008).
Web of Science ®Google Scholar
P. Pollak and F. Weigend, J. Chem. Theory Comput. 13, 3696 (2017).
PubMed Web of Science ®Google Scholar
V.N. Staroverov, G.E. Scuseria, J. Tao, and J.P. Perdew, J. Chem. Phys. 119, 12129 (2003).
Web of Science ®Google Scholar
Y.J. Franzke, R. Treß, T.M. Pazdera, and F. Weigend, Phys. Chem. Chem. Phys. 21, 16658 (2019).
PubMed Web of Science ®Google Scholar
F. Weigend and A. Baldes, J. Chem. Phys. 133, 174102 (2010).
PubMed Web of Science ®Google Scholar
F. Weigend, M. Häser, H. Patzelt, and R. Ahlrichs, Chem. Phys. Lett. 294, 143 (1998).
Web of Science ®Google Scholar
A. Hellweg, C. Hättig, S. Höfener, and W. Klopper, Theor. Chem. Acc. 117, 587 (2007).
Web of Science ®Google Scholar
K.A. Peterson, D. Figgen, M. Dolg, and H. Stoll, J. Chem. Phys. 126, 124101 (2007).
PubMed Web of Science ®Google Scholar
D. Figgen, K.A. Peterson, M. Dolg, and H. Stoll, J. Chem. Phys. 130, 164108 (2009).
PubMed Web of Science ®Google Scholar
D. Goebel and U. Hohm, J. Chem. Soc., Faraday Trans. 93, 3467 (1997).
Google Scholar
T. Yoshizawa, W. Zou, and D. Cremer, J. Chem. Phys. 145, 184104 (2016).
PubMed Web of Science ®Google Scholar
T.M. Maier, H. Bahmann, and M. Kaupp, J. Chem. Theory Comput. 11, 4226 (2015).
PubMed Web of Science ®Google Scholar
R. Bauernschmitt and R. Ahlrichs, J. Chem. Phys. 104, 9047 (1996).
Web of Science ®Google Scholar
M. Douglas and N.M. Kroll, Ann. Phys. (NY) 82, 89 (1974).
Web of Science ®Google Scholar
B.A. Hess, Phys. Rev. A 33, 3742 (1986).
PubMed Web of Science ®Google Scholar
G. Jansen and B.A. Hess, Phys. Rev. A 39, 6016 (1989).
PubMed Web of Science ®Google Scholar
M. Reiher, Wiley Interdiscip. Rev. Comput. Mol. Sci 2, 139 (2012).
Web of Science ®Google Scholar
M. Barysz, A.J. Sadlej, and J.G. Snijders, Int. J. Quantum Chem. 65, 225 (1997).
Web of Science ®Google Scholar
M. Barysz and A.J. Sadlej, J. Mol. Struct. THEOCHEM 573, 181 (2001).
Web of Science ®Google Scholar
M. Barysz and A.J. Sadlej, J. Chem. Phys. 116, 2696 (2002).
Web of Science ®Google Scholar
D. Kedziera and M. Barysz, Chem. Phys. Lett. 446, 176 (2007).
Web of Science ®Google Scholar
J. Autschbach, D. Peng, and M. Reiher, J. Chem. Theory Comput. 8, 4239 (2012).
PubMed Web of Science ®Google Scholar
W. Liu and Y. Xiao, Chem. Soc. Rev 47, 4481 (2018).
PubMed Web of Science ®Google Scholar
F. Egidi, J.J. Goings, M.J. Frisch, and X. Li, J. Chem. Theory Comput. 12, 3711 (2016).
PubMed Web of Science ®Google Scholar
W. Zou, M. Filatov, and D. Cremer, J. Chem. Phys. 137, 084108 (2012).
PubMed Web of Science ®Google Scholar
L. Cheng and J. Gauss, J. Chem. Phys. 135, 084114 (2011).
PubMed Web of Science ®Google Scholar
F. Furche, R. Ahlrichs, C. Wachsmann, E. Weber, A. Sobanski, F. Vögtle, and S. Grimme, J. Am. Chem. Soc. 122, 1717 (2000).
Web of Science ®Google Scholar
E. Lindroth and S. Salomonson, Phys. Rev. A 41, 4659 (1990).
PubMed Web of Science ®Google Scholar

Reprints and Corporate Permissions

Please note: Selecting permissions does not provide access to the full text of the article, please see our help page How do I view content?

To request a reprint or corporate permissions for this article, please click on the relevant link below:

Order Reprints Request Corporate Permissions

Academic Permissions

Please note: Selecting permissions does not provide access to the full text of the article, please see our help page How do I view content?

Obtain permissions instantly via Rightslink by clicking on the button below:

Request Academic Permissions

If you are unable to obtain permissions via Rightslink, please complete and submit this Permissions form. For more information, please visit our Permissions help page.

Share icon
Back to Top

Related research

People also read lists articles that other readers of this article have read.

Recommended articles lists articles that we recommend and is powered by our AI driven recommendation engine.

Cited by lists all citing articles based on Crossref citations.
Articles with the Crossref icon will open in a new tab.

People also read
Recommended articles
Cited by

To cite this article:

Reference style: APA Chicago Harvard

Citation copied to clipboard

Reference styles above use APA (6th edition), Chicago (16th edition) & Harvard (10th edition)

Download citation

Download a citation file in RIS format that can be imported by citation management software including EndNote, ProCite, RefWorks and Reference Manager.

Choose format: RIS BibTex RefWorks Direct Export

Choose options: Citation Citation & abstract Citation & references

Quasirelativistic two-component core excitations and polarisabilities from a damped-response formulation of the Bethe–Salpeter equation

References

Information for

Open access

Opportunities

Help and information

Your download is now in progress and you may close this window

Login or register to access this feature

Quasirelativistic two-component core excitations and polarisabilities from a damped-response formulation of the Bethe–Salpeter equation

References

Reprints and Corporate Permissions

Academic Permissions

Related research

To cite this article:

Download citation

Information for

Open access

Opportunities

Help and information

Keep up to date