Publikacje

Typ publikacji:Wszystko Książka Artykuł Rozdział
Lista filadelfijska:Wszystko Tak Nie  



2022
  • 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. A 125 (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. A 124 (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 Chem 37 (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