Sylwia Siecińska, S. Śmiga, I. Grabowski, Fabio Della Sala, Eduardo Fabiano "Boosting the OEP2-sc method with spin-component scaling" Mol. Phys.XXX (2022), XXX-XXX DOI: 10.1080/00268976.2022.2037771
2020
S. Śmiga, Sylwia Siecińska, I. Grabowski "From simple molecules to nanotubes. Reliable predictions of ionization potentials from the ∆MP2-SCS methods." New J. Phys.22 (2020), 083084-1-083084-12 DOI: 10.1088/1367-2630/abaa00
S. Śmiga, I. Grabowski, Mateusz Witkowski, Bastien Mussard, Julien Toulouse "Self-consistent range-separated density-functional theory with second-order perturbative correction via the optimized-effective-potential method" J. Chem. Theory Comput.16 (2020), 211-223 DOI: 10.1021/acs.jctc.9b00807
S. Śmiga, Volodymyr Marusiak, I. Grabowski, Eduardo Fabiano "The ab initio density functional theory applied for spin-polarized calculations" J. Chem. Phys.152 (2020), 054109-054109-8 DOI: 10.1063/1.5128933
2019
Eduardo Fabiano, S. Śmiga, Sara Giarrusso, Tim Daas, Fabio Della Sala, I. Grabowski, Paola Gori-Giorgi "Investigation of the exchange-correlation potential of functionals based on the adiabatic connection interpolation" J. Chem. Theory Comput.15 (2019), 1006-1015 DOI: 10.1021/acs.jctc.8b01037
2018
M. Witkowski, S. Śmiga, I. Grabowski "Density based analysis of Spin-Resolved MP2 method" Adv. Quantum Chem.76 (2018), 279-293 DOI: 10.1016/bs.aiq.2017.05.004
S. Śmiga, I. Grabowski "The spin-component-scaled ΔMP2 parametrization: towards a simple and reliable method for ionization energies" J. Chem. Theory Comput.14 (2018), 4780-4790 DOI: 10.1021/acs.jctc.8b00638
2016
S. Śmiga, F. Della Sala, A. Buksztel, I. Grabowski, E. Fabiano "Accurate Kohn-Sham ionization potentials from scaled-opposite-spin second-order optimized effective potential methods" J Comput Chem37 (2016), 2081-2090 DOI: 10.1002/jcc.24436
S. Śmiga, O. Franck, B. Mussard, A. Buksztel, I. Grabowski, E. Luppi, J. Toulouse "Self-consistent double-hybrid density-functional theory using the optimized-effective-potential method" J. Chem. Phys.145 (2016), 144102-1-144102-12 DOI: 10.1063/1.4964319
A. Buksztel, S. Śmiga, I. Grabowski "The correlation effects in density functional theory along the dissociation path" Adv. Quantum Chem.73 (2016), 263-283 DOI: 10.1016/bs.aiq.2015.07.002
2015
E. Fabiano, F. Della Sala, I. Grabowski "Accurate non-covalent interaction energies via an efficient MP2 scaling procedure" Chem. Phys. Lett.635 (2015), 262-267 DOI: 10.1016/j.cplett.2015.06.082
2014
I. Grabowski, A. M. Teale, E. Fabiano, S. Śmiga, A. Buksztel, F. Della Sala "A Density Difference Based Analysis of Orbital–Dependent Exchange–Correlation Functionals" Mol. Phys.112 (2014), 700-710 DOI: 10.1080/00268976.2013.854424
S. Śmiga, A. Buksztel, I. Grabowski "Density–dependent exchange–correlation potentials derived from highly accurate ab initio calculations" Adv. Quantum Chem.68 (2014), 125-151 DOI: 10.1016/B978-0-12-800536-1.00007-1
A. Buksztel, S. Śmiga, I. Grabowski "OEP Orbitals as a Reference for ab initio Many–Body Calculations" Adv. Quantum Chem.68 (2014), 105-123 DOI: 10.1016/B978-0-12-800536-1.00006-X
S. Hirata, I. Grabowski "On the mutual exclusion of variationality and size consistency" Theor. Chem. Acc.133 (2014), 1440:1-1440:9 DOI: 10.1007/s00214-013-1440-y
I. Grabowski, E. Fabiano, S. Śmiga, A. Buksztel, A. M. Teale,, F. Della Sala "Orbital-dependent second-order scaled-opposite-spin correlation functionals in the optimized effective potential method." J. Chem. Phys.141 (2014), 024113-1-024113-12 DOI: 10.1063/1.4887097
2013
I. Grabowski, E. Fabiano, F. Della Sala "Optimized effective potential method based on spin-resolved components of the second-order correlation energy in density functional theory" Phys. Rev. B.87 (2013), 075103-1-075103-6 DOI: 10.1103/PhysRevB.87.075103
I. Grabowski, E. Fabiano, F. Della Sala "Simple non–empirical procedure for spin–component–scaled MP2 methods applied to the calculation of dissociation energy curve of noncovalently–interacting systems." Phys. Chem. Chem. Phys.15 (37) (2013), 15485-15493 DOI: 10.1039/C3CP51431E
2011
I. Grabowski, A. Teale, S. Śmiga, R.J. Bartlett "Comparing ab initio Density-Functional and Wave Function Theories: The Impact of Correlation on the Electronic Density and the Role of the Correlation Potential" J. Chem. Phys.135 (2011), 114111-1-114111-12 DOI: 10.1063/1.3636114
2010
I. Grabowski, V. Lotrich, S. Hirata "Ab initio DFT - the seamless connection between WFT and DFT." Mol. Phys.108 (2010), 3313-3322 DOI: 10.1080/00268976.2010.523441
K. Jankowski, K. Nowakowski, I. Grabowski, J. Wasilewski "Ab initio dynamic correlation effects in density functional theories: a density based study for argon" Theor. Chem. Acc.125 (2010), 433-444 DOI: 10.1007/s00214-009-0638-5
2009
K. Jankowski, K. Nowakowski, I. Grabowski, J. Wasilewski "Coverage of dynamic correlation effects by density functional theory functionals: Density-based analysis for neon." J. Chem. Phys.130 (2009), 164102-1 -164102-9 DOI: 10.1063/1.3116157
2008
I. Grabowski "Comparison of second-order orbital-dependent DFT correlation functionals" Int. J. Quantum Chem.108 (2008), 2076-2087 DOI: 10.1002/qua.21721
2007
I. Grabowski, V. Lotrich, R. J. Bartlett "Ab initio density functional theory applied to quasidegenerate problems" J. Chem. Phys.127 (2007), 154111-154121 DOI: 10.1063/1.2790013
2005
K. Jankowski, I. Grabowski, K. Nowakowski, J. Wasilewski "Ab initio correlation effects in density functional theories: An electron-density distribution based study for neon." Collect. Czech. Chem. Commun. 70(8) (2005), 1157-1168 DOI: 10.1135/cccc20051157
I. Grabowski, V. Lotrich "Acurate orbital-dependent correlation and exchange-correlation potential from noniterative ab initio dft." Mol. Phys.103 (2005), 2085-2092 DOI: 10.1080/00268970500131462
S. Hirata, S. Ivanov, R. J. Bartlett, I. Grabowski "Exact-Exchange time dependent density functional theory for static and dynamic polarizabilities." Phys. Rev. A.71 (2005), 032507-1-032507-7 DOI: 10.1103/PhysRevA.71.032507
V. Lotrich, R. J. Bartlett, I. Grabowski "Intermoloecular potential energy surfaces of weakly bound dimers computed from ab initio dft: the right answer for the right reason." Chem. Phys. Lett.405 (2005), 43-48 DOI: 10.1016/j.cplett.2005.01.066
R. J. Bartlett, I. Grabowski, S. Hirata, S. Ivanov "The Exchange-Correlation Potential in ab initio Density Functional Theory." J. Chem. Phys.122 (2005), 034104-1-034104-12 DOI: 10.1135/cccc20051157
2003
S. Ivanov, S. Hirata, I. Grabowski, R. J. Bartlett "Connections between Second-Order Gorling-Levy and Many Body perturbation Approaches in Density Functional Theory" J. Chem. Phys.118 (2003), 461-470 DOI: 10.1063/1.1522570
2002
I. Grabowski, S. Hirata, S. Ivanov, R. J. Bartlett "Ab-initio density functional theory: OEP-MBPT(2) – a new orbital-dependent correlation functional" J. Chem. Phys.116 (2002), 4415-4425 DOI: 10.1063/1.1445117
S. Hirata, S. Ivanov, I. Grabowski, R. J. Bartlett "Time-dependent density functional theory employing optimized effective potentials" J. Chem. Phys.116 (2002), 6468-6481 DOI: 10.1063/1.1460869
2001
S. Hirata, I. Grabowski, M. Tobita, R. J. Bartlett "Highly accurate treatment of electron correlation in polymers: coupled-cluster and many-body perturbation theories" Chem. Phys. Lett.345 (2001), 475-480
S. Hirata, S. Ivanov, I. Grabowski, R. J. Bartlett, K. Burke , J. Talman "Is an OEP potential determined uniquely?" J. Chem. Phys.115 (2001), 1635-1649
S. Hirata, M. Nooijen, I. Grabowski, R. J. Bartlett "Perturbative corrections to coupled-cluster and equation-of-motion coupled-cluster energies: A determinantal analysis" J. Chem. Phys.114 (2001), 3919-3927
2000
X. Li, I. Grabowski, K. Jankowski, J. Paldus "Approximate Coupled Cluster Methods: Combined Reduced Multireference and Almost--Linear Coupled-Cluster Methods with Singles and Doubles" Adv. Quantum Chem.36 (2000), 231-244
1999
L. Meissner, I. Grabowski "A Coupled Cluster Correction to the Multi--Reference Configuration Interaction Method" Chem. Phys. Lett.300 (1999), 53
K. Jankowski, I. Grabowski, K. Kowalski, A. Sadlej "A perturbative approach to the almost--linear coupled—cluster formalism." Chem. Phys. Lett.311 (1999), 265
K. Jankowski, K. Kowalski, I. Grabowski, H. J. Monkhorst "Correspondence between physical states and solutions to the coupled-cluster equations" Int. J. Quantum Chem.75 (1999), 483-496
1998
I. Grabowski, K. Kowalski, K. Jankowski "Applicability of the Almost-Linear Coupled-Cluster Method to Nondynamically Correlated States" Pol. J. Chem.72 (1998), 1411
K. Jankowski, I. Grabowski, K. Kowalski "Approximate coupled-cluster methods employing split cluster amplitudes. Implementation of an almost-linear coupled-cluster formalism" J. Chem. Phys. 109 (1998), 6255
1995
K. Jankowski, I. Grabowski "Performance of Valence--Universal Multireference Coupled Cluster Theory for Quasi-Degenerate States: The H8 and DZP H4 Models" Int. J. Quantum Chem.55 (1995), 205
1994
K. Jankowski, J. Paldus, I. Grabowski, K. Kowalski "Applicability of valence-universal multireference coupled-cluster theories to quasidegenerate electronic states.II. Models involving three-body amplitudes. " J. Chem. Phys.101 (1994), 3085
1992
K. Jankowski, J. Paldus, I. Grabowski, K. Kowalski "Applicability of valence-universal multireference coupled-cluster theories to quasidegenerate electronic states.I. Models involving at most two-body amplitudes. " J. Chem. Phys.97 (1992), 7600
