List of publications

If you’re looking for my PhD thesis, you can find it here: Computational modeling of the electron momentum density.

Some preprints of articles currently in review:

  • S. Lehtola and M. A. L. Marques, Meta-local density functionals: a new rung on Jacob’s ladder, arXiv:2006.16835
  • S. Lehtola, M. Dimitrova, H. Fliegl, and D. Sundholm, Benchmarking magnetizabilities with recent density functionals, arXiv:2011.06560
  • R. K. Jinger, H. Fliegl, R. Bast, M. Dimitrova, S. Lehtola, and D. Sundholm, Spatial contributions to nuclear magnetic shieldings, arXiv:2012.03048

Here is a list of my peer-reviewed scientific publications in inverse chronological order. Note that the first five are under my ex first name.

  1. S. Schwalbe, L. Fiedler, J. Kraus, J. Kortus, K. Trepte, and S. Lehtola, PyFLOSIC: Python-based Fermi-Löwdin orbital self-interaction correction, J. Chem. Phys. 153, 084104 (2020). arXiv:1905.02631
  2. Q. Sun, X. Zhang, S. Banerjee, P. Bao, M. Barbry, N. S. Blunt, N. A. Bogdanov, G. H. Booth, J. Chen, Z.-H. Cui, J. J. Eriksen, Y. Gao, S. Guo, J. Hermann, M. R. Hermes, K. Koh, P. Koval, S. Lehtola, Z. Li, J. Liu, N. Mardirossian, J. D. McClain, M. Motta, B. Mussard, H. Q. Pham, A. Pulkin, W. Purwanto, P. J. Robinson, E. Ronca, E. Sayfutyarova, M. Scheurer, H. F. Schurkus, J. E. T. Smith, C. Sun, S.-N. Sun, S. Upadhyay, L. K. Wagner, X. Wang, A. White, J. D. Whitfield, M. J. Williamson, S. Wouters, J. Yang, J. M. Yu, T. Zhu, T. C. Berkelbach, S. Sharma, A. Sokolov, and G. K.-L. Chan, Recent developments in the PySCF program package, J. Chem. Phys. 153, 024109 (2020). arXiv:2002.12531
  3. D. G. A. Smith, L. A. Burns, A. C. Simmonett, R. M. Parrish, M. C. Schieber, R. Galvelis, P. Kraus, H. Kruse, R. Di Remigio, A. Alenaizan, A. M. James, S. Lehtola, J. P. Misiewicz, M. Scheurer, R. A. Shaw, J. B. Schriber, Y. Xie, Z. L. Glick, D. A. Sirianni, J. S. O’Brien, J. M. Waldrop, A. Kumar, E. G. Hohenstein, B. P. Pritchard, B. R. Brooks, H. F. Schaefer III, A. Yu. Sokolov, K. Patkowski, A. E. DePrince III, U. Bozkaya, R. A. King, F. A. Evangelista, J. M. Turney, T. D. Crawford, and C. D. Sherrill, Psi4 1.4: Open-Source Software for High-Throughput Quantum Chemistry, J. Chem. Phys. 152, 184108 (2020). DOI: 10.1063/5.0006002 chemrXiv:11930031
  4. S. Lehtola, L. Visscher, and E. Engel, Efficient implementation of the superposition of atomic potentials initial guess for electronic structure calculations in Gaussian basis sets, J. Chem. Phys. 152, 144105 (2020). DOI: 10.1063/5.0004046 arXiv:2002.02587
  5. S. Lehtola, Polarized Gaussian basis sets from one-electron ions, J. Chem. Phys. 152, 134108 (2020). DOI: 10.1063/1.5144964 arXiv:2001.04224
  6. D. S. Levine, D. Hait, N. M. Tubman, S. Lehtola, K. B. Whaley, and M. Head-Gordon, CASSCF with extremely large active spaces using the adaptive sampling configuration interaction method, J. Chem. Theory Comput. 16, 2340 (2020). DOI: 10.1021/acs.jctc.9b01255 arXiv:1912.08379
  7. S. Lehtola, F. Blockhuys, and C. Van Alsenoy, An overview of self-consistent field calculations within finite basis sets, Molecules 25, 1218 (2020). DOI: 10.3390/molecules25051218 arXiv:1912.12029 open access
  8. S. Lehtola, Accurate reproduction of strongly repulsive interatomic potentials, Phys. Rev. A 101, 032504 (2020). DOI: 10.1103/PhysRevA.101.032504 arXiv:1912.12624
  9. S. Lehtola, Fully numerical calculations on atoms with fractional occupations and range-separated exchange functionals, Phys. Rev. A 101, 012516 (2020). DOI: 10.1103/PhysRevA.101.012516 arXiv:1908.02528
  10. S. Lehtola, Curing basis set overcompleteness with pivoted Cholesky decompositions, J. Chem. Phys. 151, 241102 (2019). DOI: 10.1063/1.5139948 arXiv:1911.10372
  11. S. Lehtola, A review on non-relativistic fully numerical electronic structure calculations on atoms and diatomic molecules, Int. J. Quantum Chem. 119, e25968 (2019). DOI: 10.1002/qua.25968 arXiv:1902.01431 open access
  12. C. Shahi, P. Bhattarai, K. Wagle, B. Santra, S. Schwalbe, T. Hahn, J. Kortus, K. A. Jackson, J. E. Peralta, K. Trepte, S. Lehtola, N. K. Nepal, H. Myneni, B. Neupane, S. Adhikari, A. Ruzsinszky, Y. Yamamoto, T. Baruah, R. R. Zope, and J. P. Perdew, Stretched or noded orbital densities and self-interaction correction in density functional theory, J. Chem. Phys. 150, 174102 (2019). DOI: 10.1063/1.5087065 arXiv:1903.00611
  13. S. Lehtola, M. Dimitrova, and D. Sundholm, Fully numerical electronic structure calculations on diatomic molecules in weak to strong magnetic fields, Mol. Phys. 118, e1597989 (2020), DOI: 10.1080/00268976.2019.1597989 arXiv:1812.06274
  14. S. Lehtola, Fully numerical Hartree–Fock and density functional calculations. II. Diatomic molecules, Int. J. Quantum Chem. 119, e25944 (2019). DOI: 10.1002/qua.25944 arXiv:1810.11653
  15. S. Lehtola, Fully numerical Hartree–Fock and density functional calculations. I. Atoms, Int. J. Quantum Chem. 119, e25945 (2019). DOI: 10.1002/qua.25945 arXiv:1810.11651
  16. S. Lehtola, Assessment of initial guesses for self-consistent field calculations. Superposition of Atomic Potentials: simple yet efficient, J. Chem. Theory Comput. 15, 1593 (2019). DOI: 10.1021/acs.jctc.8b01089. arXiv:1810.11659 open access
  17. S. Lehtola, C. Steigemann, M. J. T. Oliveira, and M. A. L. Marques, Recent developments in LIBXC — a comprehensive library of functionals for density functional theory, SoftwareX 7, 1 (2018). DOI 10.1016/j.softx.2017.11.002 open access
  18. S. Lehtola, N. M. Tubman, K. B. Whaley, and M. Head-Gordon, Cluster decomposition of full configuration interaction wave functions: a tool for chemical interpretation of systems with strong correlation, J. Chem. Phys. 147, 154105 (2017). DOI: 10.1063/1.4996044 arXiv:1707.04376
  19. S. Lehtola, J. Parkhill, and M. Head-Gordon, Orbital optimization in the perfect pairing hierarchy. Applications to full-valence calculations on linear polyacenes, Mol. Phys. 116, 547 (2018), DOI: 10.1080/00268976.2017.1342009 arXiv:1705.01678
  20. E. Ö. Jónsson, S. Lehtola, M. Puska, and H. Jónsson, Theory and applications of generalized Pipek–Mezey Wannier functions, J. Chem. Theory Comput. 13, 460 (2017). DOI: 10.1021/acs.jctc.6b00809 arXiv:1608.06396
  21. S. Lehtola, J. Parkhill, and M. Head-Gordon, Cost-effective description of strong correlation: efficient implementations of the perfect quadruples and perfect hextuples models, J. Chem. Phys. 145, 134110 (2016). DOI: 10.1063/1.4964317 arXiv:1609.00077
  22. S. Lehtola, E. Ö. Jónsson, and H. Jónsson, The effect of complex-valued optimal orbitals on atomization energies with the Perdew–Zunger self-interaction correction to density functional theory, J. Chem. Theory Comput. 12, 4296 (2016). DOI: 10.1021/acs.jctc.6b00622 Computational Chemistry Highlight
  23. S. Lehtola, M. Head-Gordon, and H. Jónsson, Complex orbitals, multiple local minima and symmetry breaking in Perdew–Zunger self-interaction corrected density-functional theory calculations, J. Chem. Theory Comput. 12, 3195 (2016). DOI: 10.1021/acs.jctc.6b00347
  24. E. Ö. Jónsson, S. Lehtola, and H. Jónsson, Towards an optimal gradient-dependent energy functional of the PZ-SIC form, Proc. Comput. Sci 51, 1858 (2015). DOI: 10.1016/j.procs.2015.05.417
  25. J. Niskanen, C. Sahle, I. Juurinen, J. Koskelo, S. Lehtola, R. Verbeni, H. Müller, M. Hakala, and S. Huotari, Protonation dynamics and hydrogen bonding in aqueuos sulfuric acid, J. Phys. Chem. B 119, 11732 (2015). DOI: 10.1021/acs.jpcb.5b04371
  26. T. P. Rossi, S. Lehtola, A. Sakko, M. J. Puska, and R. M. Nieminen, Nanoplasmonics simulations at the basis set limit through completeness-optimized, local numerical basis sets, J. Chem. Phys. 142, 094114 (2015). DOI: 10.1063/1.4913739
  27. S. Lehtola, Automatic algorithms for completeness-optimization of Gaussian basis sets, J. Comput. Chem. 36, 335 (2015). DOI: 10.1002/jcc.23802
  28. J. Koskelo, I. Juurinen, K. Ruotsalainen, M. McGrath, I.-F. Kuo, S. Lehtola, S. Galambosi, K. Hämäläinen, S. Huotari, and M. Hakala, Intra- and intermolecular effects on the Compton profile of the ionic liquid 1,3-dimethylimidazolium chloride, J. Chem. Phys. 141, 244505 (2014). DOI: 10.1063/1.4904278
  29. S. Lehtola and H. Jónsson, Variational, self-consistent implementation of the Perdew–Zunger self-interaction correction with complex optimal orbitals, J. Chem. Theory Comput. 10, 5324 (2014). DOI: 10.1021/ct500637x Erratum I Erratum II
  30. S. Lehtola and H. Jónsson, Pipek–Mezey orbital localization using various partial charge estimates, J. Chem. Theory Comput. 10, 642 (2014). DOI: 10.1021/ct401016x
  31. S. Lehtola and H. Jónsson, Unitary optimization of localized molecular orbitals, J. Chem. Theory Comput. 9, 5365 (2013). DOI: 10.1021/ct400793q
  32. C. J. Sahle, C. Sternemann, C. Schmidt, S. Lehtola, S. Jahn, L. Simonelli, S. Huotari, M. Hakala, T. Pylkkänen, A. Nyrow, K. Mende, M. Tolan, K. Hämäläinen, and M. Wilke, Microscopic structure of water at elevated pressures and temperatures, Proc. Nat. Acad. Sciences 110, 6301 (2013). DOI: 10.1073/pnas.1220301110
  33. S. Lehtola, P. Manninen, M. Hakala and K. Hämäläinen, Contraction of completeness-optimized basis sets. Application to ground-state electron momentum densities, J. Chem. Phys. 138, 044109 (2013). DOI: 10.1063/1.4788635
  34. J. Lehtola, P. Manninen, M. Hakala and K. Hämäläinen, Completeness-optimized basis sets. Application to ground-state electron momentum densities, J. Chem. Phys. 137, 104105 (2012). DOI: 10.1063/1.4749272
  35. J. Lehtola, M. Hakala, A. Sakko and K. Hämäläinen, ERKALE — a flexible program package for x-ray properties of atoms and molecules, J. Comput. Chem. 33, 1572 (2012). DOI: 10.1002/jcc.22987
  36. J. Lehtola, M. Hakala, J. Vaara and K. Hämäläinen, Calculation of isotropic Compton profiles with Gaussian basis sets, Phys. Chem. Chem. Phys. 13, 5630 (2011). DOI: 10.1039/C0CP02269A
  37. T. Pylkkänen, J. Lehtola, M. Hakala, A. Sakko, G. Monaco, S. Huotari and K. Hämäläinen, Universal signature of hydrogen bonding in the oxygen K-edge spectrum of alcohols, J. Phys. Chem. B 114, 13076 (2010). DOI: 10.1021/jp106479a
  38. J. Lehtola, M. Hakala and K. Hämäläinen, Structure of liquid linear alcohols, J. Phys. Chem. B 114, 6426 (2010). DOI: 10.1021/jp909894y