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.
- 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
- 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
- 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
- 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
- S. Lehtola, Polarized Gaussian basis sets from one-electron ions, J. Chem. Phys. 152, 134108 (2020). DOI: 10.1063/1.5144964 arXiv:2001.04224
- 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
- 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
- S. Lehtola, Accurate reproduction of strongly repulsive interatomic potentials, Phys. Rev. A 101, 032504 (2020). DOI: 10.1103/PhysRevA.101.032504 arXiv:1912.12624
- 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
- S. Lehtola, Curing basis set overcompleteness with pivoted Cholesky decompositions, J. Chem. Phys. 151, 241102 (2019). DOI: 10.1063/1.5139948 arXiv:1911.10372
- 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
- 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
- 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
- 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
- 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
- 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
- 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
- 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
- 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
- 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
- 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
- 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
- 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
- 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
- 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
- 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
- S. Lehtola, Automatic algorithms for completeness-optimization of Gaussian basis sets, J. Comput. Chem. 36, 335 (2015). DOI: 10.1002/jcc.23802
- 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
- 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
- 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
- S. Lehtola and H. Jónsson, Unitary optimization of localized molecular orbitals, J. Chem. Theory Comput. 9, 5365 (2013). DOI: 10.1021/ct400793q
- 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
- 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
- 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
- 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
- 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
- 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
- J. Lehtola, M. Hakala and K. Hämäläinen, Structure of liquid linear alcohols, J. Phys. Chem. B 114, 6426 (2010). DOI: 10.1021/jp909894y