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
2021
Subrata Jana, Sushant Kumar Behera, S. Śmiga, Lucian A. Constantin, Prasanjit Samal "Accurate density functional made more versatile" J. Chem. Phys.155 (2021), 024103-1-024103-9 DOI: 10.1063/5.0051331
Subrata Jana, Hemanadhan Myneni, S. Śmiga, Lucian A. Constantin, Prasanjit Samal "Benchmark test of a dispersion corrected revised Tao–Mo semilocal functional for thermochemistry, kinetics, and noncovalent interactions of molecules and solids" J. Chem. Phys.155 (2021), 114102-1-114102-15 DOI: 10.1063/5.0060538
Subrata Jana, Sushant Kumar Behera, S. Śmiga, Lucian A. Constantin, Prasanjit Samal "Improving the applicability of the Pauli kinetic energy density based semilocal functional for solids" New J. Phys.23 (2021), 063007- 063007-17 DOI: 10.1088/1367-2630/abfd4d
Giulia Giannone, S. Śmiga, Stefania D’Agostino, Eduardo Fabiano, Fabio Della Sala "Plasmon Couplings from Subsystem Time-Dependent Density Functional Theory" J. Phys. Chem. A125 (2021), 7246-7259 DOI: 10.1021/acs.jpca.1c05384
Marcin Modrzejewski, Sirous Yourdkhani, S. Śmiga, Jiří Klimeš "Random-Phase Approximation in Many-Body Noncovalent Systems: Methane in a Dodecahedral Water Cage" J. Chem. Theory Comput.17 (2021), 804-817 DOI: 10.1021/acs.jctc.0c00966
2020
S. Śmiga, Lucian A. Constantin "A modified interaction-strength interpolation method as an important step towards self-consistent calculations." J. Chem. Theory Comput.16 (2020), 4983-4992 DOI: 10.1021/acs.jctc.0c00328
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
Subrata Jana, S. Śmiga, Lucian A. Constantin, Prasanjit Samal "Generalizing double-hybrid density functionals: impact of higher-order perturbation terms" J. Chem. Theory Comput.16 (2020), 7413-7430 DOI: 10.1021/acs.jctc.0c00823
Subrata Jana, Bikash Patra, S. Śmiga, Lucian A. Constantin, Prasanjit Samal "Improved solid stability from a screened range-separated hybrid functional by satisfying semiclassical atom theory and local density linear response" Phys. Rev. B.102 (2020), 155107-1-155107-16 DOI: 10.1103/PhysRevB.102.155107
Subrata Jana, Abhilash Patra, S. Śmiga, Lucian A. Constantin, Prasanjit Samal "Insights from the density functional performance of water and water-solid interactions: SCAN in relation to other meta-GGAs" J. Chem. Phys.153 (2020), 214116-1-214116-12 DOI: 10.1063/5.0028821
S. Śmiga, Sylwia Siecińska, Eduardo Fabiano "Methods to generate the reference total and Pauli kinetic potentials." Phys. Rev. B.101 (2020), 165144-165151 DOI: 10.1103/PhysRevB.101.165144
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
S. Śmiga, Lucian A. Constantin "Unveiling the physics behind hybrid functionals" J. Phys. Chem. A124 (2020), 5606-5614 DOI: 10.1021/acs.jpca.0c04156
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
S. Śmiga, Lucian A. Constantin, Fabio Della Sala, Eduardo Fabiano "The role of the reduced Laplacian renormalization in the kinetic energy functional development" COMPUTATION 7 (2019), 65 DOI: 10.3390/computation7040065
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
2017
S. Śmiga, Eduardo Fabiano "Approximate solution of Coupled Cluster equations: Application to the Coupled Cluster Doubles method and non-covalent interacting systems." Phys. Chem. Chem. Phys.19 (2017), 30249-30260 DOI: 10.1039/C7CP06417A
Lucian A. Constantin, Eduardo Fabiano, S. Śmiga, Fabio Della Sala "Jellium-with-gap model applied to semilocal kinetic functionals" Phys. Rev. B.95 (2017), 115153 DOI: 10.1103/PhysRevB.95.115153
S. Śmiga, Eduardo Fabiano, Lucian A. Constantin, Fabio Della Sala "Laplacian-dependent models of the kinetic energy density: Applications in subsystem density functional theory with meta-generalized gradient approximation functionals" J. Chem. Phys.146 (2017), 064105-1-064105 -10 DOI: 10.1063/1.4975092
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
S. Śmiga, Eduardo Fabiano, Savio Laricchia, Lucian A. Constantin, Fabio Della Sala "Subsystem density functional theory calculations using meta generalized gradient approximation exchange-correlation functionals" J. Chem. Phys.142 (2015), 154121 DOI: 10.1063/1.4917257
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
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
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