Susi Lehtola, adjunct professor, PhD

Publications

Research output per year 2010 2015 2019 2020 2021 2023 2024

• 58 Article
• 4 Review Article
• 1 Meeting Abstract

Research output per year

Research output per year

Search results

• 2024

  Ensemble Generalization of the Perdew-Zunger Self-Interaction Correction: A Way Out of Multiple Minima and Symmetry Breaking

  Schwalbe, S., Schulze, WT., Trepte, K. & Lehtola, S., 14 Aug 2024, In: Journal of Chemical Theory and Computation. 11 p.

  Research output: Contribution to journal › Article › Scientific › peer-review
• 2023

  A call to arms: Making the case for more reusable libraries

  Lehtola, S., 14 Nov 2023, In: Journal of Chemical Physics. 159, 18, 180901.

  Research output: Contribution to journal › Article › Scientific › peer-review

  Open Access

  File

• Accuracy of a Recent Regularized Nuclear Potential

  Lehtola, S., 24 Jun 2023, In: Journal of Chemical Theory and Computation. 19, 13, p. 4033-4039 7 p.

  Research output: Contribution to journal › Article › Scientific › peer-review

  Open Access

  File

• Accurate Hellmann-Feynman forces from density functional calculations with augmented Gaussian basis sets

  Pathak, S., Ema Lopez, I., Lee, A. J., Bricker, W. P., Lopez Fernandez, R., Lehtola, S. & Rackers, J. A., 7 Jan 2023, In: Journal of Chemical Physics. 158, 1, 12 p.

  Research output: Contribution to journal › Article › Scientific › peer-review

  Open Access

  File

• Atomic Electronic Structure Calculations with Hermite Interpolating Polynomials

  Lehtola, S., 27 Apr 2023, In: Journal of Physical Chemistry A. 127, 18, p. 4180-4193 14 p.

  Research output: Contribution to journal › Article › Scientific › peer-review

  Open Access

  File

• Automatic Generation of Accurate and Cost-Efficient Auxiliary Basis Sets

  Lehtola, S., 26 Sept 2023, In: Journal of Chemical Theory and Computation. 19, 18, p. 6242-6254 13 p.

  Research output: Contribution to journal › Article › Scientific › peer-review

  Open Access

  File

• Insight on Gaussian Basis Set Truncation Errors in Weak to Intermediate Magnetic Fields with an Approximate Hamiltonian

  Åström, H. & Lehtola, S., 16 Dec 2023, In: Journal of Physical Chemistry A. 2023, 127, p. 10872-10888 17 p.

  Research output: Contribution to journal › Article › Scientific › peer-review

  Open Access

  File

• Meta-GGA Density Functional Calculations on Atoms with Spherically Symmetric Densities in the Finite Element Formalism

  Lehtola, S., 9 May 2023, In: Journal of Chemical Theory and Computation. 19, 9, p. 2502-2517 16 p.

  Research output: Contribution to journal › Article › Scientific › peer-review

  Open Access

  File

• Reproducibility of density functional approximations: How new functionals should be reported

  Lehtola, S. & Marques, M. A. L., 21 Sept 2023, In: Journal of Chemical Physics. 159, 11, 14 p.

  Research output: Contribution to journal › Article › Scientific › peer-review

  Open Access

  File

• Revisiting Gauge-Independent Kinetic Energy Densities in Meta-GGAs and Local Hybrid Calculations of Magnetizabilities

  Schattenberg, C. J., Wodyński, A., Åström, H., Sundholm, D., Kaupp, M. & Lehtola, S., 15 Dec 2023, In: Journal of Physical Chemistry A. 2023, 127, p. 10896-10907 12 p.

  Research output: Contribution to journal › Article › Scientific › peer-review

  Open Access

  File

• The OpenMolcas Web: A Community-Driven Approach to Advancing Computational Chemistry

  OpenMolcas authors, Li Manni, G., Fdez. Galvan, I., Alavi, A., Bao, J. J. & Lehtola, S., 22 May 2023, In: Journal of Chemical Theory and Computation. 19, 20, p. 6933–6991 59 p.

  Research output: Contribution to journal › Article › Scientific › peer-review

  Open Access

  File

• The versatility of the Cholesky decomposition in electronic structure theory

  Pedersen, T. B., Lehtola, S., Galvan, I. F. & Lindh, R., 25 Oct 2023, In: Wiley interdisciplinary reviews: Computational molecular science. 21 p., e1692.

  Research output: Contribution to journal › Review Article › peer-review

  Open Access

  File
• 2022

  Free and open source software for computational chemistry education

  Lehtola, S. & Karttunen, A. J., Sept 2022, In: Wiley interdisciplinary reviews: Computational molecular science. 12, 5, 33 p., 1610.

  Research output: Contribution to journal › Review Article › peer-review

  Open Access

  File

• Gas-Phase Peroxyl Radical Recombination Reactions: A Computational Study of Formation and Decomposition of Tetroxides

  Salo, V-T., Valiev, R., Lehtola, S. & Kurten, T., 16 Jun 2022, In: Journal of Physical Chemistry A. 126, 25, p. 4046-4056 11 p.

  Research output: Contribution to journal › Article › Scientific › peer-review

  Open Access

  File

• How good are recent density functionals for ground and excited states of one-electron systems?

  Schwalbe, S., Trepte, K. & Lehtola, S., 7 Nov 2022, In: Journal of Chemical Physics. 157, 17, 12 p.

  Research output: Contribution to journal › Article › Scientific › peer-review

  Open Access

  File

• Many recent density functionals are numerically ill-behaved

  Lehtola, S. & Marques, M. A. L., 7 Nov 2022, In: Journal of Chemical Physics. 157, 17, 14 p.

  Research output: Contribution to journal › Article › Scientific › peer-review

  Open Access
• 2021

  Benchmarking magnetizabilities with recent density functionals

  Lehtola, S., Dimitrova, M., Fliegl, H. & Sundholm, D., 9 Mar 2021, In: Journal of Chemical Theory and Computation. 17, 3, p. 1457-1468 12 p.

  Research output: Contribution to journal › Article › Scientific › peer-review

  Open Access

  File

• Benchmarking Magnetizabilities with Recent Density Functionals (vol 3, pg 1457, 2021)

  Lehtola, S., Dimitrova, M., Fliegl, H. & Sundholm, D., 13 Jul 2021, In: Journal of Chemical Theory and Computation. 17, 7, p. 4629-4631 3 p.

  Research output: Contribution to journal › Article › Scientific › peer-review

  Open Access

  File

• Meta-Local Density Functionals: A New Rung on Jacob's Ladder

  Lehtola, S. & Marques, M. A. L., 9 Feb 2021, In: Journal of Chemical Theory and Computation. 17, 2, p. 943-948 6 p.

  Research output: Contribution to journal › Article › Scientific › peer-review

  Open Access

  File

• Software for the frontiers of quantum chemistry: An overview of developments in the Q-Chem 5 package

  Q-Chem Collaboration, Epifanovsky, E., Gilbert, A. T. B. & Lehtola, S., 28 Aug 2021, In: Journal of Chemical Physics. 155, 8, 59 p., 084801.

  Research output: Contribution to journal › Article › Scientific › peer-review

  Open Access

  File

• Spatial Contributions to Nuclear Magnetic Shieldings

  Kumar Jinger, R., Fliegl, H., Bast, R., Dimitrova, M., Lehtola, S. & Sundholm, D., 4 Mar 2021, In: Journal of Physical Chemistry A. 125, 8, p. 1778-1786 9 p.

  Research output: Contribution to journal › Article › Scientific › peer-review

  Open Access

  File

• Sulfur Molecules in Space by X-rays: A Computational Study

  Bilalbegovic, G., Maksimovic, A., Valencic, L. A. & Lehtola, S., 18 Mar 2021, In: ACS Earth and Space Chemistry. 5, 3, p. 436-448 13 p.

  Research output: Contribution to journal › Article › Scientific › peer-review

  Open Access

  File
• 2020

  Accurate reproduction of strongly repulsive interatomic potentials

  Lehtola, S., 5 Mar 2020, In: Physical Review A. 101, 3, 7 p., 032504.

  Research output: Contribution to journal › Article › Scientific › peer-review

  Open Access

  File

• An Overview of Self-Consistent Field Calculations Within Finite Basis Sets

  Lehtola, S., Blockhuys, F. & Van Alsenoy, C., 1 Mar 2020, In: Molecules. 25, 5, 23 p., 1218.

  Research output: Contribution to journal › Review Article › peer-review

  Open Access

  File

• CASSCF with Extremely Large Active Spaces Using the Adaptive Sampling Configuration Interaction Method

  Levine, D. S., Hait, D., Tubman, N. M., Lehtola, S., Whaley, K. B. & Head-Gordon, M., 14 Apr 2020, In: Journal of Chemical Theory and Computation. 16, 4, p. 2340-2354 15 p.

  Research output: Contribution to journal › Article › Scientific › peer-review

  Open Access

• Efficient implementation of the superposition of atomic potentials initial guess for electronic structure calculations in Gaussian basis sets

  Lehtola, S., Visscher, L. & Engel, E., 14 Apr 2020, In: Journal of Chemical Physics. 152, 14, 11 p., 144105.

  Research output: Contribution to journal › Article › Scientific › peer-review

  Open Access

• Fully numerical calculations on atoms with fractional occupations and range-separated exchange functionals

  Lehtola, S., 28 Jan 2020, In: Physical Review A. 101, 1, 15 p., 012516.

  Research output: Contribution to journal › Article › Scientific › peer-review

  Open Access

  File

• Fully numerical electronic structure calculations on diatomic molecules in weak to strong magnetic fields

  Lehtola, S., Dimitrova, M. & Sundholm, D., 17 Jan 2020, In: Molecular Physics. 118, 2, 13 p., 1597989.

  Research output: Contribution to journal › Article › Scientific › peer-review

  Open Access

  File

• Polarized Gaussian basis sets from one-electron ions

  Lehtola, S., 7 Apr 2020, In: Journal of Chemical Physics. 152, 13, 12 p., 134108.

  Research output: Contribution to journal › Article › Scientific › peer-review

  Open Access

• PSI4 1.4: Open-source software for high-throughput quantum chemistry

  Smith, D. G. A., Burns, L. A., Simmonett, A. C., Parrish, R. M., Schieber, M. C., Galvelis, R., Kraus, P., Kruse, H., Di Remigio, R., Alenaizan, A., James, A. M., Lehtola, S., Misiewicz, J. P., Scheurer, M., Shaw, R. A., Schriber, J. B., Xie, Y., Glick, Z. L., Sirianni, D. A., O'Brien, J. S., & 15 othersWaldrop, J. M., Kumar, A., Hohenstein, E. G., Pritchard, B. P., Brooks, B. R., Schaefer, H. F., Sokolov, A. Y., Patkowski, K., DePrince, A. E., Bozkaya, U., King, R. A., Evangelista, F. A., Turney, J. M., Crawford, T. D. & Sherrill, C. D., 14 May 2020, In: Journal of Chemical Physics. 152, 18, 21 p., 184108.

  Research output: Contribution to journal › Article › Scientific › peer-review

  Open Access

  File

• PyFLOSIC: Python-based Fermi-Lowdin orbital self-interaction correction

  Schwalbe, S., Fiedler, L., Kraus, J., Kortus, J., Trepte, K. & Lehtola, S., 28 Aug 2020, In: Journal of Chemical Physics. 153, 8, 14 p., 084104.

  Research output: Contribution to journal › Article › Scientific › peer-review

  Open Access

• Recent developments in the PySCF program package

  Sun, Q., Zhang, X., Banerjee, S., Bao, P., Barbry, M., Blunt, N. S., Bogdanov, N. A., Booth, G. H., Chen, J., Cui, Z-H., Eriksen, J. J., Gao, Y., Guo, S., Hermann, J., Hermes, M. R., Koh, K., Koval, P., Lehtola, S., Li, Z., Liu, J., & 29 othersMardirossian, N., McClain, J. D., Motta, M., Mussard, B., Pham, H. Q., Pulkin, A., Purwanto, W., Robinson, P. J., Ronca, E., Sayfutyarova, E., Scheurer, M., Schurkus, H. F., Smith, J. E. T., Sun, C., Sun, S-N., Upadhyay, S., Wagner, L. K., Wang, X., White, A., Whitfield, J. D., Williamson, M. J., Wouters, S., Yang, J., Yu, J. M., Zhu, T., Berkelbach, T. C., Sharma, S., Sokolov, A. & Chan, G. K-L., 14 Jul 2020, In: Journal of Chemical Physics. 153, 2, 20 p., 024109.

  Research output: Contribution to journal › Article › Scientific › peer-review

  Open Access

  File
• 2019

  A review on non-relativistic fully numerical electronic structure calculations on atoms and diatomic molecules

  Lehtola, S., 5 Oct 2019, In: International Journal of Quantum Chemistry. 119, 19, 31 p., 25968.

  Research output: Contribution to journal › Review Article › peer-review

  Open Access

  File

• Assessment of Initial Guesses for Self-Consistent Field Calculations. Superposition of Atomic Potentials: Simple yet Efficient

  Lehtola, S., Mar 2019, In: Journal of Chemical Theory and Computation. 15, 3, p. 1593-1604 12 p.

  Research output: Contribution to journal › Article › Scientific › peer-review

  Open Access

  File

• Curing basis set overcompleteness with pivoted Cholesky decompositions

  Lehtola, S., 28 Dec 2019, In: Journal of Chemical Physics. 151, 24, 5 p., 241102.

  Research output: Contribution to journal › Article › Scientific › peer-review

  Open Access

• Fully numerical Hartree-Fock and density functional calculations. I. Atoms

  Lehtola, S., 5 Oct 2019, In: International Journal of Quantum Chemistry. 119, 19, 30 p., 25945.

  Research output: Contribution to journal › Article › Scientific › peer-review

  Open Access

  File

• Fully numerical Hartree-Fock and density functional calculations. II. Diatomic molecules

  Lehtola, S., 5 Oct 2019, In: International Journal of Quantum Chemistry. 119, 19, 26 p., 25944.

  Research output: Contribution to journal › Article › Scientific › peer-review

  Open Access

  File

• Stretched or noded orbital densities and self-interaction correction in density functional theory

  Shahi, C., Bhattarai, P., Wagle, K., Santra, B., Schwalbe, S., Hahn, T., Kortus, J., Jackson, K. A., Peralta, J. E., Trepte, K., Lehtola, S., Nepal, N. K., Myneni, H., Neupane, B., Adhikari, S., Ruzsinszky, A., Yamamoto, Y., Baruah, T., Zope, R. R. & Perdew, J. P., 7 May 2019, In: Journal of Chemical Physics. 150, 17, 8 p., 174102.

  Research output: Contribution to journal › Article › Scientific › peer-review

  Open Access

  File
• 2018

  Orbital optimisation in the perfect pairing hierarchy: applications to full-valence calculations on linear polyacenes

  Lehtola, S., Parkhill, J. & Head-Gordon, M., 2018, In: Molecular physics. 116, 5-6, p. 547-560 14 p.

  Research output: Contribution to journal › Article › Scientific › peer-review

• Recent developments in LIBXC — A comprehensive library of functionals for density functional theory

  Lehtola, S., Steigemann, C., Oliveira, M. J. T. & Marques, M. A. L., 2018, In: SoftwareX. 7, p. 1-5 5 p.

  Research output: Contribution to journal › Article › Scientific › peer-review

  Open Access

  File
• 2017

  Cluster decomposition of full configuration interaction wave functions: A tool for chemical interpretation of systems with strong correlation

  Lehtola, S., Tubman, N. M., Whaley, K. B. & Head-Gordon, M., 21 Oct 2017, In: Journal of Chemical Physics. 147, 15, 13 p., 154105.

  Research output: Contribution to journal › Article › Scientific › peer-review

• Theory and Applications of Generalized Pipek-Mezey Wannier Functions

  Jonsson, E. O., Lehtola, S., Puska, M. & Jonsson, H., Feb 2017, In: Journal of Chemical Theory and Computation. 13, 2, p. 460-474 15 p.

  Research output: Contribution to journal › Article › Scientific › peer-review
• 2016

  Complex Orbitals, Multiple Local Minima, and Symmetry Breaking in Perdew-Zunger Self-Interaction Corrected Density Functional Theory Calculations

  Lehtola, S., Head-Gordon, M. & Jonsson, H., Jul 2016, In: Journal of Chemical Theory and Computation. 12, 7, p. 3195-3207 13 p.

  Research output: Contribution to journal › Article › Scientific › peer-review

• Cost-effective description of strong correlation: Efficient implementations of the perfect quadruples and perfect hextuples models

  Lehtola, S., Parkhill, J. & Head-Gordon, M., 7 Oct 2016, In: Journal of Chemical Physics. 145, 13, 11 p., 134110.

  Research output: Contribution to journal › Article › Scientific › peer-review

• Effect of Complex-Valued Optimal Orbitals on Atomization Energies with the Perdew-Zunger Self-Interaction Correction to Density Functional Theory

  Lehtola, S., Jonsson, E. O. & Jonsson, H., Sept 2016, In: Journal of Chemical Theory and Computation. 12, 9, p. 4296-4302 7 p.

  Research output: Contribution to journal › Article › Scientific › peer-review
• 2015

  Automatic Algorithms for Completeness-Optimization of Gaussian Basis Sets

  Lehtola, S., 15 Feb 2015, In: Journal of Computational Chemistry. 36, 5, p. 335-347 13 p.

  Research output: Contribution to journal › Article › Scientific › peer-review

• Nanoplasmonics simulations at the basis set limit through completeness-optimized, local numerical basis sets

  Rossi, T. P., Lehtola, S., Sakko, A., Puska, M. J. & Nieminen, R. M., 7 Mar 2015, In: Journal of Chemical Physics. 142, 9, 9 p.

  Research output: Contribution to journal › Article › Scientific › peer-review

• Protonation Dynamics and Hydrogen Bonding in Aqueous Sulfuric Acid

  Niskanen, J., Sahle, C. J., Juurinen, I., Koskelo, J., Lehtola, S., Verbeni, R., Mueller, H., Hakala, M. & Huotari, S., 3 Sept 2015, In: Journal of Physical Chemistry B. 119, 35, p. 11732-11739 8 p.

  Research output: Contribution to journal › Article › Scientific › peer-review

• Towards An Optimal Gradient-Dependent Energy Functional of the PZ-SIC Form

  Jonsson, E. O., Lehtola, S. & Jonsson, H., 2015, In: Procedia Computer Science. 51, p. 1858-1864 7 p.

  Research output: Contribution to journal › Meeting Abstract › peer-review

• Variational, Self-Consistent Implementation of the Perdew-Zunger Self-Interaction Correction with Complex Optimal Orbitals (vol 10, pg 5324, 2014)

  Lehtola, S. & Jonsson, H., Oct 2015, In: Journal of Chemical Theory and Computation. 11, 10, p. 5052-5053 2 p.

  Research output: Contribution to journal › Article › Scientific › peer-review