Search in:

Molecular Physics

An International Journal at the Interface Between Chemistry and Physics

Volume 121, 2023 - Issue 11-12: Special Issue of Molecular Physics in Honour of Péter Szalay

Submit an article Journal homepage

214

Views

CrossRef citations to date

Altmetric

Péter G. Szalay Special Issue of Molecular Physics

Excitation spectra of fully correlated donor-acceptor complexes by density matrix renormalisation group

Gergely Barczaa Wigner Research Centre for Physics, Budapest, Hungary;b Department of Chemical and Biological Engineering, The University of Alabama, Tuscaloosa, AL, USACorrespondence[email protected]

https://orcid.org/0000-0001-5612-7447 View further author information

Anton Pershina Wigner Research Centre for Physics, Budapest, Hungary;c Department of Atomic Physics, Institute of Physics, Budapest University of Technology and Economics, Budapest, Hungary

https://orcid.org/0000-0002-2414-6405 View further author information

Adam Galia Wigner Research Centre for Physics, Budapest, Hungary;c Department of Atomic Physics, Institute of Physics, Budapest University of Technology and Economics, Budapest, Hungary

https://orcid.org/0000-0002-3339-5470 View further author information

Örs Legezaa Wigner Research Centre for Physics, Budapest, Hungary;d Fachbereich Physik, Philipps-Universität Marburg, Marburg, Germany;e Institute for Advanced Study, Technical University of Munich, Garching, Germany

https://orcid.org/0000-0002-9746-5802 View further author information

Article: e2130834 | Received 20 Jun 2022, Accepted 14 Sep 2022, Published online: 07 Oct 2022

Cite this article
https://doi.org/10.1080/00268976.2022.2130834
CrossMark

Full Article
Figures & data
References
Citations
Metrics
Reprints & Permissions

References

P.-O. Löwdin, Phys. Rev. 97, 1474 (1955). doi:10.1103/PhysRev.97.1474
Web of Science ®Google Scholar
H. Lischka, D. Nachtigallova, A.J.A. Aquino, P.G. Szalay, F. Plasser, F.B.C. Machado and M. Barbatti, Chem. Rev. 118, 7293–7361 (2018). doi:10.1021/acs.chemrev.8b00244
PubMed Web of Science ®Google Scholar
R.J. Bartlett, Mol. Phys. 108, 2905–2920 (2010). doi:10.1080/00268976.2010.531773
Web of Science ®Google Scholar
R.J. Bartlett, WIREs Comput. Mol. Sci. 2, 126–138 (2012). doi:10.1002/wcms.v2.1
Web of Science ®Google Scholar
A. Tajti, P.G. Szalay, A.G. Császár, M. Kállay, J. Gauss, E.F. Valeev, B.A. Flowers, J. Vázquez and J.F. Stanton, J. Chem. Phys. 121, 11599–11613 (2004). doi:10.1063/1.1811608
PubMed Web of Science ®Google Scholar
D.I. Lyakh, M. Musial, V.F. Lotrich and R.J. Bartlett, Chem. Rev. 112, 182–243 (2012). doi:10.1021/cr2001417
PubMed Web of Science ®Google Scholar
K. Raghavachari, G.W. Trucks, J.A. Pople and M. Head-Gordon, Chem. Phys. Lett. 157, 479–483 (1989). doi:10.1016/S0009-2614(89)87395-6
Web of Science ®Google Scholar
S.R. White, Phys. Rev. B 48, 10345–10356 (1993). doi:10.1103/PhysRevB.48.10345
PubMed Web of Science ®Google Scholar
S.R. White and R.L. Martin, J. Chem. Phys. 110, 4127–4130 (1999). doi:10.1063/1.478295
Web of Science ®Google Scholar
G.H. Booth, A.J. Thom and A. Alavi, J. Chem. Phys. 131, 054106 (2009). doi:10.1063/1.3193710
PubMed Web of Science ®Google Scholar
G.H. Booth and A. Alavi, J. Chem. Phys. 132, 174104 (2010). doi:10.1063/1.3407895
PubMed Web of Science ®Google Scholar
Ö. Legeza, J. Röder and B.A. Hess, Mol. Phys. 101, 2019–2028 (2003). doi:10.1080/0026897031000155625
Web of Science ®Google Scholar
S. Wouters and D. Van Neck, Eur. Phys. J. D 68, 272 (2014). doi:10.1140/epjd/e2014-50500-1
Web of Science ®Google Scholar
Y. Ma, J. Wen and H. Ma, J. Chem. Phys. 143, 034105 (2015). doi:10.1063/1.4926833
Web of Science ®Google Scholar
T. Yanai, M. Saitow, X.-G. Xiong, J. Chalupsk˙y, Y. Kurashige, S. Guo and S. Sharma, J. Chem. Theory Comput. 13, 4829–4840 (2017). doi:10.1021/acs.jctc.7b00735
PubMed Web of Science ®Google Scholar
Ö. Legeza, J. Röder and B.A. Hess, Phys. Rev. B 67, 125114 (2003). doi:10.1103/PhysRevB.67.125114
Web of Science ®Google Scholar
G. Moritz, A. Wolf and M. Reiher, J. Chem. Phys. 123, 184105 (2005). doi:10.1063/1.2104447
PubMed Web of Science ®Google Scholar
K.H. Marti, I.M. Ondík, G. Moritz and M. Reiher, J. Chem. Phys. 128, 014104 (2008). doi:10.1063/1.2805383
PubMed Web of Science ®Google Scholar
D. Ghosh, J. Hachmann, T. Yanai and G.K.-L. Chan,J. Chem. Phys. 128, 144117 (2008). doi:10.1063/1.2883976
PubMed Web of Science ®Google Scholar
T. Yanai, Y. Kurashige, D. Ghosh and G. Chan, Int. J. Quantum Chem. 109, 2178–2190 (2009). doi:10.1002/qua.v109:10
Web of Science ®Google Scholar
W. Mizukami, Y. Kurashige and T. Yanai, J. Chem. Phys. 133, 091101 (2010). doi:10.1063/1.3476461
PubMed Web of Science ®Google Scholar
N. Nakatani, S. Wouters, D. Van Neck and G.K.-L. Chan,J. Chem. Phys. 140, 024108 (2014). doi:10.1063/1.4860375
Web of Science ®Google Scholar
S. Sharma, K. Sivalingam, F. Neese and G.K.-L. Chan, Nat. Chem. 6, 927–933 (2014). doi:10.1038/nchem.2041
PubMed Web of Science ®Google Scholar
E. Fertitta, D. Koch, B. Paulus, G. Barcza and O. Legeza, Mol. Phys. 116, 1471–1482 (2018). doi:10.1080/00268976.2018.1444208
Web of Science ®Google Scholar
A. Sanchez-Grande, J.I. Urgel, L. Veis, S. Edalatmanesh,J. Santos, K. Lauwaet, P. Mutombo, J.M. Gallego, J. Brabec,P. Beran, D. Nachtigallova, R. Miranda, N. Martin, P. Jelinek and D. Ecija, J. Phys. Chem. Lett. 12, 330–336 (2021). doi:10.1021/acs.jpclett.0c02518
PubMed Web of Science ®Google Scholar
C. Mejuto-Zaera, D. Tzeli, D. Williams-Young, N.M. Tubman, M. Matousek, J. Brabec, L. Veis, S.S. Xantheas and W.A. de Jong, J. Chem. Theory Comput. 18, 687–702 (2022). doi:10.1021/acs.jctc.1c00830
PubMed Web of Science ®Google Scholar
V. Ivády, G. Barcza, G. Thiering, S. Li, H. Hamdi, J.-P. Chou, O. Legeza and A. Gali, NPJ Comput. Mater. 6, 41 (2020). doi:10.1038/s41524-020-0305-x
Web of Science ®Google Scholar
G. Barcza, V. Ivády, T. Szilvási, M. Vörös, L. Veis, A. Gali and Ö. Legeza, J. Chem. Theory Comput. 17, 1143–1154 (2021). doi:10.1021/acs.jctc.0c00809
PubMed Web of Science ®Google Scholar
A. Pershin, G. Barcza, Ö. Legeza and A. Gali, NPJ Quant. Inf. 7, 1–5 (2021). doi:10.1038/s41534-020-00339-1
Web of Science ®Google Scholar
R. Babar, G. Barcza, A. Pershin, H. Park, O.B. Lindvall, G. Thiering, O. Legeza, J.H. Warner, I.A. Abrikosov, A. Gali and V. Ivady, Quantum sensor in a single layer van der Waals material. (2021). https://arxiv.org/abs/2111.09589
Google Scholar
B. Kozma, A. Tajti, B. Demoulin, R. Izsak, M. Nooijen and P.G. Szalay, J. Chem. Theory Comput.16, 4213–4225 (2020). doi:10.1021/acs.jctc.0c00154
PubMed Web of Science ®Google Scholar
A. Allouche, Gabedit. http://gabedit.sourceforge.net/
Google Scholar
A. Dreuw and M. Head-Gordon, J. Am. Chem. Soc. 126, 4007–4016 (2004). doi:10.1021/ja039556n
PubMed Web of Science ®Google Scholar
T. Stein, L. Kronik and R. Baer, J. Am. Chem. Soc. 131, 2818–2820 (2009). doi:10.1021/ja8087482
PubMed Web of Science ®Google Scholar
S. Östlund and S. Rommer, Phys. Rev. Lett. 75, 3537–3540 (1995). doi:10.1103/PhysRevLett.75.3537
PubMed Web of Science ®Google Scholar
U. Schollwöck, Ann. Phys. 326, 96–192 (2011). January 2011 Special Issue. doi:10.1016/j.aop.2010.09.012
Web of Science ®Google Scholar
S. Szalay, M. Pfeffer, V. Murg, G. Barcza, F. Verstraete, R. Schneider and Ö. Legeza, Int. J. Quantum Chem. 115, 1342–1391 (2015). doi:10.1002/qua.v115.19
Web of Science ®Google Scholar
R. Olivares-Amaya, W. Hu, N. Nakatani, S. Sharma, J. Yang and G.K.-L. Chan, J. Chem. Phys. 142, 034102 (2015). doi:10.1063/1.4905329
PubMed Web of Science ®Google Scholar
A. Baiardi and M. Reiher, J. Chem. Phys. 152, 040903 (2020). doi:10.1063/1.5129672
PubMed Web of Science ®Google Scholar
G. Barcza, W. Barford, F. Gebhard and O. Legeza, Phys. Rev. B 87, 245116 (2013). doi:10.1103/PhysRevB.87.245116
Web of Science ®Google Scholar
W. Hu and G.K.-L. Chan, J. Chem. Theory Comput. 11, 3000–3009 (2015). doi:10.1021/acs.jctc.5b00174
PubMed Web of Science ®Google Scholar
A. Baiardi, C.J. Stein, V. Barone and M. Reiher, J. Chem. Phys. 150, 094113 (2019). doi:10.1063/1.5068747.
Web of Science ®Google Scholar
J.J. Dorando, J. Hachmann and G.K.-L. Chan, J. Chem. Phys. 127, 084109 (2007). doi:10.1063/1.2768360.
Web of Science ®Google Scholar
J.J. Dorando, J. Hachmann and G.K.-L. Chan, J. Chem. Phys. 130, 184111 (2009). doi:10.1063/1.3121422
PubMed Web of Science ®Google Scholar
S. Wouters, N. Nakatani, D. Van Neck and G.K.-L. Chan, Phys. Rev. B 88, 075122 (2013). doi:10.1103/PhysRevB.88.075122
Web of Science ®Google Scholar
Ö. Legeza, L. Veis and T. Mosoni, QC-DMRG-Budapest, a program for quantum chemical DMRG calculations (2020).
Google Scholar
H. Zhai and G.K.-L. Chan, J. Chem. Phys. 154, 224116 (2021). doi:10.1063/5.0050902
Web of Science ®Google Scholar
M. Kállay, P.R. Nagy, D. Mester, Z. Rolik, G. Samu, J. Csontos, J. Csóka, P.B. Szabó, L. Gyevi-Nagy, B. Hégely, I. Ladjánszki, L. Szegedy, B. Ladóczki, K. Petrov, M. Farkas, P.D. Mezei and Á Ganyecz, J. Chem. Phys. 152, 074107 (2020). doi:10.1063/1.5142048
PubMed Web of Science ®Google Scholar
F. Neese, F. Wennmohs, U. Becker and C. Riplinger, J. Chem. Phys. 152, 224108 (2020). doi:10.1063/5.0004608
PubMed Web of Science ®Google Scholar
K.H. Marti, B. Bauer, M. Reiher, M. Troyer and F. Verstraete, New J. Phys. 12, 103008 (2010). doi:10.1088/1367-2630/12/10/103008
Web of Science ®Google Scholar
I.P. McCulloch and M. Gulácsi, Europhys. Lett. 57, 852–858 (2002). doi:10.1209/epl/i2002-00393-0
Google Scholar
A.I. Tóth, C.P. Moca, O. Legeza and G. Zaránd, Phys. Rev. B 78, 245109 (2008). doi:10.1103/PhysRevB.78.245109
Web of Science ®Google Scholar
S. Sharma and G.K.-L. Chan, J. Chem. Phys. 136, 124121 (2012). doi:10.1063/1.3695642
PubMed Web of Science ®Google Scholar
S. Keller and M. Reiher, J. Chem. Phys. 144, 134101 (2016). doi:10.1063/1.4944921
PubMed Web of Science ®Google Scholar
M. Fiedler, Banach Center Publ. 25, 57–70 (1989). doi:10.4064/-25-1-57-70
Google Scholar
G. Barcza, Ö. Legeza, K.H. Marti and M. Reiher, Phys. Rev. A 83, 012508 (2011). doi:10.1103/PhysRevA.83.012508
Web of Science ®Google Scholar
Ö. Legeza and J. Sólyom, Phys. Rev. B 68, 195116 (2003). doi:10.1103/PhysRevB.68.195116
Web of Science ®Google Scholar
P.-F. Loos, D.A. Matthews, F. Lipparini and D. Jacquemin, J. Chem. Phys. 154, 221103 (2021). doi:10.1063/5.0055994
Web of Science ®Google Scholar
S.A. Kucharski, M. Włoch, M. Musiał and R.J. Bartlett, J. Chem. Phys. 115, 8263–8266 (2001). doi:10.1063/1.1416173
Web of Science ®Google Scholar
R. Berraud-Pache, F. Neese, G. Bistoni and R. Izsák, J. Chem. Theory Comput. 16, 564–575 (2019). doi:10.1021/acs.jctc.9b00559
PubMed Web of Science ®Google Scholar
S.R. Langhoff and E.R. Davidson, Int. J. Quantum Chem. 8, 61–72 (1974). doi:10.1002/(ISSN)1097-461X
Web of Science ®Google Scholar
T.H. Dunning, J. Chem. Phys. 90, 1007–1023 (1989). doi:10.1063/1.456153
Web of Science ®Google Scholar
O. Legeza and G. Fáth, Phys. Rev. B 53, 14349–14358 (1996). doi:10.1103/PhysRevB.53.14349
PubMed Web of Science ®Google Scholar
G.K. -L. Chan and M. Head-Gordon, J. Chem. Phys. 116, 4462–4476 (2002). doi:10.1063/1.1449459
Web of Science ®Google Scholar
J. Hachmann, W. Cardoen and G.K.-L. Chan, J. Chem. Phys. 125, 144101 (2006). doi:10.1063/1.2345196
PubMed Web of Science ®Google Scholar
D. Ghosh, J. Hachmann, T. Yanai and G.K.-L. Chan, J. Chem. Phys. 128, 144117 (2008). doi:10.1063/1.2883976
PubMed Web of Science ®Google Scholar
Y. Ma and H. Ma, J. Chem. Phys. 138, 224105 (2013). doi:10.1063/1.4809682
PubMed Web of Science ®Google Scholar
E. Fertitta, B. Paulus, G. Barcza and O. Legeza, Phys. Rev. B 90, 245129 (2014). doi:10.1103/PhysRevB.90.245129
Web of Science ®Google Scholar
C. Krumnow, L. Veis, O. Legeza and J. Eisert, Phys. Rev. Lett. 117, 210402 (2016). doi:10.1103/PhysRevLett.117.210402
PubMed Web of Science ®Google Scholar
J.M. Foster and S.F. Boys, Rev. Mod. Phys. 32, 300–302 (1960). doi:10.1103/RevModPhys.32.300
Web of Science ®Google Scholar
M. Musiał and R.J. Bartlett, J. Chem. Phys. 134, 034106 (2011). doi:10.1063/1.3511783
Web of Science ®Google Scholar
M. Mate, K. Petrov, S. Szalay and O. Legeza, J. Math. Chem. (2022) doi:10.1007/s10910-022-01379-y.
Web of Science ®Google Scholar
G. Barcza, M.A. Werner, G. Zaránd, O. Legeza and T. Szilvási, Towards large-scale restricted active space calculations inspired by the Schmidt decomposition. (2021). https://arxiv.org/abs/2111.06665
Google Scholar
G. Friesecke, G. Barcza, and O. Legeza, Predicting the FCI energy of large systems to chemical accuracy from restricted active space density matrix renormalization group calculations. (2022). https://arxiv.org/abs/2209.14190
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

Excitation spectra of fully correlated donor-acceptor complexes by density matrix renormalisation group

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

Excitation spectra of fully correlated donor-acceptor complexes by density matrix renormalisation group

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