New Strategies in Modeling Electronic Structures and Properties …
157
88. Lawler KV, Beran GJO, Head-Gordon M (2008) Symmetry breaking in benzene and larger
aromatic molecules within generalized valence bond coupled cluster methods. J Chem Phys
128:024107
89. Lee C, Yang W, Parr RG (1988) Development of the Colle-Salvetti correlation-energy formula
into a functional of the electron density. Phys Rev B 37:785–789
90. Legeza Ö, Sólyom J (2003) Optimizing the density-matrix renormalization group method
using quantum information entropy. Phys Rev B 68:195116
91. Legeza Ö, Noack R, Sólyomand J, Tincani L (2005) Applications of quantum information in
the density-matrix renormalization group. In: Fehske H, Schneider R, Weiße A (eds) Computational many-particle physics. Springer, Berlin/Heidelberg, chap 24, pp 653–664
92. Legeza Ö, Barcza G, Noack RM, Sólyom J (2013) Entanglement topology of strongly correlated systems. Korrelationstage MPIPKS, Dresden
93. Li J, Bursten BE, Liang B, Andrews L (2002) Noble gas-actinide compounds: complexation
of the CUO molecule by Ar, Kr, and Xe atoms in noble gas matrices. Science 295:2242–2245
94. Liang B, Andrews L, Li J, Bursten BE (2002) Noble gas-actinide compounds: evidence for the
formation of distinct CUO(Ar) 4−n (Xe) n and CUO(Ar) 4−n (Xe) n (n = 1, 2, 3, 4) complexes. J
Am Chem Soc 124:9016–9017
95. Limacher P, Ayers P, Johnson P, de Baerdemacker S, van Neck D, Bultinck P (2014) Simple
and inexpensive perturbative correction schemes for antisymmetric products of nonorthogonal
geminals. Phys Chem Chem Phys 16:5061–5065
96. Limacher PA, Ayers PW, Johnson PA, de Baerdemacker S, van Neck D, Bultinck P (2013)
A new mean-field method suitable for strongly correlated electrons: computationally facile
antisymmetric products of nonorthogonal geminals. J Chem Theor Comput 9:1394–1401
97. Malmqvist PÅ, Roos BO, Schimmelpfennig B (2002) The restricted active space (RAS) state
interaction approach with spin-orbit coupling. Chem Phys Lett 357:230–240
98. Marian CM, Wahlgren U (1996) A new mean-field and ECP-based spin-orbit method. Applications to Pt and PtH. Chem Phys Lett 251:357–364
99. Marti KH, Reiher M (2010) The density matrix renormalization group algorithm in quantum
chemistry. Z Phys Chem 224:583–599
100. Matsika S, Zhang Z, Brozell SR, Bladeau JP, Pitzer RM (2001) Electronic structure and
spectra of actinyl ions. J Phys Chem A 105:3825–3828
101. Meissner L, Musiał M (2010) Intermediate Hamiltonian formulations of the Fock-space
coupled-cluster method: details, comparisons, examples. In: Recent progress in coupled cluster methods. Springer, p 395
102. Mikheev NB, Kulyukhin SA, Melikhov IV (2007) Lanthanides and actinides among other
groups of elements of the periodic table. Radioch 49:449–463
103. Mottet M, Tecmer P, Boguslawski K, Legeza Ö, Reiher M (2014) Quantum entanglement
in carbon-carbon, carbon-phosphorus, and silicon-silicon bonds. Phys Chem Chem Phys
16:8872–8880
104. Murg V, Verstraete F, Schneider R, Nagy PR, Legeza O (2015) Tree tensor network state with
variable tensor order: an efficient multireference method for strongly correlated systems. J
Chem Theory Comput 11:1027–1036
105. Musiał M, Bartlett RJ (2011) Multi-reference fock space coupled-cluster method in the intermediate hamiltonian formulation for potential energy surfaces. J Chem Phys 135(4):044121
106. Neuscamman E, Yanai T, Chan GKL (2010) A review of canonical transformation theory. Int
Rev Phys Chem 29:231–271
107. Parks JM, Parr RG (1958) Theory of separated electron pairs. J Chem Phys 28:335–345
108. Parr RG, Ellison FO, Lykos PG (1956) Generalized antisymmetrized product wave functions
for atoms and molecules. J Chem Phys 24:1106–1106
109. Pastorczak E, Pernal K (2015) ERPA-APSG: a computationally efficient geminal-based
method for accurate description of chemical systems. Phys Chem Chem Phys 17:8622–8626
110. Perdew JP (1986) Density-functional approximation for the correlation energy of the inhomogeneous electron gas. Phys Rev B 33:8822–8824
157
88. Lawler KV, Beran GJO, Head-Gordon M (2008) Symmetry breaking in benzene and larger
aromatic molecules within generalized valence bond coupled cluster methods. J Chem Phys
128:024107
89. Lee C, Yang W, Parr RG (1988) Development of the Colle-Salvetti correlation-energy formula
into a functional of the electron density. Phys Rev B 37:785–789
90. Legeza Ö, Sólyom J (2003) Optimizing the density-matrix renormalization group method
using quantum information entropy. Phys Rev B 68:195116
91. Legeza Ö, Noack R, Sólyomand J, Tincani L (2005) Applications of quantum information in
the density-matrix renormalization group. In: Fehske H, Schneider R, Weiße A (eds) Computational many-particle physics. Springer, Berlin/Heidelberg, chap 24, pp 653–664
92. Legeza Ö, Barcza G, Noack RM, Sólyom J (2013) Entanglement topology of strongly correlated systems. Korrelationstage MPIPKS, Dresden
93. Li J, Bursten BE, Liang B, Andrews L (2002) Noble gas-actinide compounds: complexation
of the CUO molecule by Ar, Kr, and Xe atoms in noble gas matrices. Science 295:2242–2245
94. Liang B, Andrews L, Li J, Bursten BE (2002) Noble gas-actinide compounds: evidence for the
formation of distinct CUO(Ar) 4−n (Xe) n and CUO(Ar) 4−n (Xe) n (n = 1, 2, 3, 4) complexes. J
Am Chem Soc 124:9016–9017
95. Limacher P, Ayers P, Johnson P, de Baerdemacker S, van Neck D, Bultinck P (2014) Simple
and inexpensive perturbative correction schemes for antisymmetric products of nonorthogonal
geminals. Phys Chem Chem Phys 16:5061–5065
96. Limacher PA, Ayers PW, Johnson PA, de Baerdemacker S, van Neck D, Bultinck P (2013)
A new mean-field method suitable for strongly correlated electrons: computationally facile
antisymmetric products of nonorthogonal geminals. J Chem Theor Comput 9:1394–1401
97. Malmqvist PÅ, Roos BO, Schimmelpfennig B (2002) The restricted active space (RAS) state
interaction approach with spin-orbit coupling. Chem Phys Lett 357:230–240
98. Marian CM, Wahlgren U (1996) A new mean-field and ECP-based spin-orbit method. Applications to Pt and PtH. Chem Phys Lett 251:357–364
99. Marti KH, Reiher M (2010) The density matrix renormalization group algorithm in quantum
chemistry. Z Phys Chem 224:583–599
100. Matsika S, Zhang Z, Brozell SR, Bladeau JP, Pitzer RM (2001) Electronic structure and
spectra of actinyl ions. J Phys Chem A 105:3825–3828
101. Meissner L, Musiał M (2010) Intermediate Hamiltonian formulations of the Fock-space
coupled-cluster method: details, comparisons, examples. In: Recent progress in coupled cluster methods. Springer, p 395
102. Mikheev NB, Kulyukhin SA, Melikhov IV (2007) Lanthanides and actinides among other
groups of elements of the periodic table. Radioch 49:449–463
103. Mottet M, Tecmer P, Boguslawski K, Legeza Ö, Reiher M (2014) Quantum entanglement
in carbon-carbon, carbon-phosphorus, and silicon-silicon bonds. Phys Chem Chem Phys
16:8872–8880
104. Murg V, Verstraete F, Schneider R, Nagy PR, Legeza O (2015) Tree tensor network state with
variable tensor order: an efficient multireference method for strongly correlated systems. J
Chem Theory Comput 11:1027–1036
105. Musiał M, Bartlett RJ (2011) Multi-reference fock space coupled-cluster method in the intermediate hamiltonian formulation for potential energy surfaces. J Chem Phys 135(4):044121
106. Neuscamman E, Yanai T, Chan GKL (2010) A review of canonical transformation theory. Int
Rev Phys Chem 29:231–271
107. Parks JM, Parr RG (1958) Theory of separated electron pairs. J Chem Phys 28:335–345
108. Parr RG, Ellison FO, Lykos PG (1956) Generalized antisymmetrized product wave functions
for atoms and molecules. J Chem Phys 24:1106–1106
109. Pastorczak E, Pernal K (2015) ERPA-APSG: a computationally efficient geminal-based
method for accurate description of chemical systems. Phys Chem Chem Phys 17:8622–8626
110. Perdew JP (1986) Density-functional approximation for the correlation energy of the inhomogeneous electron gas. Phys Rev B 33:8822–8824