New Strategies in Modeling Electronic Structures and Properties …
153
Acknowledgements A. Ł. and K. B. acknowledge financial support from the National Science
Centre, Poland (SONATA BIS 5 Grant No. 2015/18/E/ST4/00584). K. B. gratefully acknowledges
funding from a Marie-Skłodowska-Curie Individual Fellowship project no. 702635–PCCDX and
a scholarship for outstanding young scientists from the Ministry of Science and Higher Education. P. T. thanks the POLONEZ fellowship program of the National Science Center, Poland, No.
2015/19/P/ST4/02480.
This project had received funding from the European Union’s Horizon
2020 research and innovation programme under the Marie Skłodowska–Curie grant agreement No.
665778.
References
1. Adamo C, Barone V (1999) Toward reliable density functional methods without adjustable
parameters: the PBE0 model. Phys Rev Lett 110:6158–6170
2. Almond PM, Skanthakumar S, Soderholm L, Burns PC (2007) Cation-cation interactions and
antiferromagnetism in Na[Np(V)O 2 (OH) 2 ]: synthesis, structure, and magnetic properties.
Chem Mater 19:280–285
3. Andersson K, Malmqvist PÅ, Roos BO, Sadlej AJ, Woli´ nski K (1990) Second-order perturbation theory with a CASSCF reference function. J Phys Chem 94:5483–5488
4. Andersson K, Malmqvist PÅ, Roos BO (1992) Second-order perturbation theory with a complete active space self-consistent field reference function. J Chem Phys 96:1218–1226
5. Arnold PL, Love JB, Patel D (2009) Pentavalent uranyl complexes. Coord Chem Rev
253:1973–1978
6. Autschbach J, Siekierski S, Seth M, Schwerdtfeger P, Schwarz WHE (2002) Dependence of
relativistic effects on electronic configuration in the neutral atoms of d- and f-block elements.
J Comput Chem 23:804–813
7. Barcza G, Legeza Ö, Marti KH, Reiher M (2011) Quantum-information analysis of electronic
states of different molecular structures. Phys Rev A 83:012508
8. Barcza G, Noack R, Sólyom J, Legeza Ö (2014) Entanglement patterns and generalized
correlation functions in quantum many-body systems. Phys Rev B 92:125140
9. Barysz M (2003) Two-component methods. In: Kaldor U, Wilson S (eds) Theoretical chemistry and physics of heavy and superheavy elements. Springer, pp 349–397. Chapter 9
10. Becke AD (1988) Density-functional exchange-energy approximation with correct asymptotic
behavior. Phys Rev A 38:3098–4000
11. Boguslawski K (2016) Targeting excited states in all-trans polyenes with electron-pair states.
J Chem Phys 145:234105
12. Boguslawski K (2017) Erratum: “targeting excited states in all-trans polyenes with electronpair states”. J Chem Phys 147(13):139901
13. Boguslawski K, Ayers PW (2015) Linearized coupled cluster correction on the antisymmetric
product of 1-reference orbital geminals. J Chem Theory Comput 11:5252–5261
14. Boguslawski K, Reiher M (2014) Chemical bonding in open-shell transition-metal complexes.
In: Frenking G, Shaik S (eds) The chemical bond: Chemical bonding across the periodic table,
1st edn. Wiley-VCH Verlag GmbH & Co KGaA, Weinheim, chap 8, pp 219–252
15. Boguslawski K, Tecmer P (2015) Orbital entanglement in quantum chemistry. Int J Quantum
Chem 115:1289–1295
16. Boguslawski K, Tecmer P (2017) Erratum: orbital entanglement in quantum chemistry. Int J
Quantum Chem 117:e25455
17. Boguslawski K, Tecmer P, Legeza Ö, Reiher M (2012) Entanglement measures for singleand multireference correlation effects. J Phys Chem Lett 3:3129–3135
18. Boguslawski K, Tecmer P, Barcza G, Legeza Ö, Reiher M (2013) Orbital entanglement in
bond-formation processes. J Chem Theory Comput 9:2959–2973
153
Acknowledgements A. Ł. and K. B. acknowledge financial support from the National Science
Centre, Poland (SONATA BIS 5 Grant No. 2015/18/E/ST4/00584). K. B. gratefully acknowledges
funding from a Marie-Skłodowska-Curie Individual Fellowship project no. 702635–PCCDX and
a scholarship for outstanding young scientists from the Ministry of Science and Higher Education. P. T. thanks the POLONEZ fellowship program of the National Science Center, Poland, No.
2015/19/P/ST4/02480.
This project had received funding from the European Union’s Horizon
2020 research and innovation programme under the Marie Skłodowska–Curie grant agreement No.
665778.
References
1. Adamo C, Barone V (1999) Toward reliable density functional methods without adjustable
parameters: the PBE0 model. Phys Rev Lett 110:6158–6170
2. Almond PM, Skanthakumar S, Soderholm L, Burns PC (2007) Cation-cation interactions and
antiferromagnetism in Na[Np(V)O 2 (OH) 2 ]: synthesis, structure, and magnetic properties.
Chem Mater 19:280–285
3. Andersson K, Malmqvist PÅ, Roos BO, Sadlej AJ, Woli´ nski K (1990) Second-order perturbation theory with a CASSCF reference function. J Phys Chem 94:5483–5488
4. Andersson K, Malmqvist PÅ, Roos BO (1992) Second-order perturbation theory with a complete active space self-consistent field reference function. J Chem Phys 96:1218–1226
5. Arnold PL, Love JB, Patel D (2009) Pentavalent uranyl complexes. Coord Chem Rev
253:1973–1978
6. Autschbach J, Siekierski S, Seth M, Schwerdtfeger P, Schwarz WHE (2002) Dependence of
relativistic effects on electronic configuration in the neutral atoms of d- and f-block elements.
J Comput Chem 23:804–813
7. Barcza G, Legeza Ö, Marti KH, Reiher M (2011) Quantum-information analysis of electronic
states of different molecular structures. Phys Rev A 83:012508
8. Barcza G, Noack R, Sólyom J, Legeza Ö (2014) Entanglement patterns and generalized
correlation functions in quantum many-body systems. Phys Rev B 92:125140
9. Barysz M (2003) Two-component methods. In: Kaldor U, Wilson S (eds) Theoretical chemistry and physics of heavy and superheavy elements. Springer, pp 349–397. Chapter 9
10. Becke AD (1988) Density-functional exchange-energy approximation with correct asymptotic
behavior. Phys Rev A 38:3098–4000
11. Boguslawski K (2016) Targeting excited states in all-trans polyenes with electron-pair states.
J Chem Phys 145:234105
12. Boguslawski K (2017) Erratum: “targeting excited states in all-trans polyenes with electronpair states”. J Chem Phys 147(13):139901
13. Boguslawski K, Ayers PW (2015) Linearized coupled cluster correction on the antisymmetric
product of 1-reference orbital geminals. J Chem Theory Comput 11:5252–5261
14. Boguslawski K, Reiher M (2014) Chemical bonding in open-shell transition-metal complexes.
In: Frenking G, Shaik S (eds) The chemical bond: Chemical bonding across the periodic table,
1st edn. Wiley-VCH Verlag GmbH & Co KGaA, Weinheim, chap 8, pp 219–252
15. Boguslawski K, Tecmer P (2015) Orbital entanglement in quantum chemistry. Int J Quantum
Chem 115:1289–1295
16. Boguslawski K, Tecmer P (2017) Erratum: orbital entanglement in quantum chemistry. Int J
Quantum Chem 117:e25455
17. Boguslawski K, Tecmer P, Legeza Ö, Reiher M (2012) Entanglement measures for singleand multireference correlation effects. J Phys Chem Lett 3:3129–3135
18. Boguslawski K, Tecmer P, Barcza G, Legeza Ö, Reiher M (2013) Orbital entanglement in
bond-formation processes. J Chem Theory Comput 9:2959–2973