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Susi Lehtola, Ph.D. - Publications

Affiliations: 
University of Helsinki, Helsingfors, Finland 
Area:
electronic structure theory
Website:
http://www.helsinki.fi/~jzlehtol/
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42 high-probability publications. We are testing a new system for linking publications to authors. You can help! If you notice any inaccuracies, please sign in and mark papers as correct or incorrect matches. If you identify any major omissions or other inaccuracies in the publication list, please let us know.

Year Citation  Score
2023 Lehtola S, Marques MAL. Reproducibility of density functional approximations: How new functionals should be reported. The Journal of Chemical Physics. 159. PMID 37725491 DOI: 10.1063/5.0167763  0.317
2023 Lehtola S. Automatic Generation of Accurate and Cost-Efficient Auxiliary Basis Sets. Journal of Chemical Theory and Computation. 19: 6242-6254. PMID 37661914 DOI: 10.1021/acs.jctc.3c00670  0.322
2023 Li Manni G, Fdez Galván I, Alavi A, Aleotti F, Aquilante F, Autschbach J, Avagliano D, Baiardi A, Bao JJ, Battaglia S, Birnoschi L, Blanco-González A, Bokarev SI, Broer R, Cacciari R, ... ... Lehtola S, et al. The OpenMolcas : A Community-Driven Approach to Advancing Computational Chemistry. Journal of Chemical Theory and Computation. PMID 37216210 DOI: 10.1021/acs.jctc.3c00182  0.318
2023 Lehtola S. Atomic Electronic Structure Calculations with Hermite Interpolating Polynomials. The Journal of Physical Chemistry. A. 127: 4180-4193. PMID 37129275 DOI: 10.1021/acs.jpca.3c00729  0.321
2021 Trepte K, Schwalbe S, Liebing S, Schulze WT, Kortus J, Myneni H, Ivanov AV, Lehtola S. Chemical bonding theories as guides for self-interaction corrected solutions: Multiple local minima and symmetry breaking. The Journal of Chemical Physics. 155: 224109. PMID 34911315 DOI: 10.1063/5.0071796  0.633
2021 Epifanovsky E, Gilbert ATB, Feng X, Lee J, Mao Y, Mardirossian N, Pokhilko P, White AF, Coons MP, Dempwolff AL, Gan Z, Hait D, Horn PR, Jacobson LD, Kaliman I, ... ... Lehtola S, et al. Software for the frontiers of quantum chemistry: An overview of developments in the Q-Chem 5 package. The Journal of Chemical Physics. 155: 084801. PMID 34470363 DOI: 10.1063/5.0055522  0.502
2020 Schwalbe S, Fiedler L, Kraus J, Kortus J, Trepte K, Lehtola S. PyFLOSIC: Python-based Fermi-Löwdin orbital self-interaction correction. The Journal of Chemical Physics. 153: 084104. PMID 32872868 DOI: 10.1063/5.0012519  0.444
2020 Sun Q, Zhang X, Banerjee S, Bao P, Barbry M, Blunt NS, Bogdanov NA, Booth GH, Chen J, Cui ZH, Eriksen JJ, Gao Y, Guo S, Hermann J, Hermes MR, ... ... Lehtola S, et al. Recent developments in the PySCF program package. The Journal of Chemical Physics. 153: 024109. PMID 32668948 DOI: 10.1063/5.0006074  0.623
2020 Smith DGA, Burns LA, Simmonett AC, Parrish RM, Schieber MC, Galvelis R, Kraus P, Kruse H, Di Remigio R, Alenaizan A, James AM, Lehtola S, Misiewicz JP, Scheurer M, Shaw RA, et al. Psi4 1.4: Open-source software for high-throughput quantum chemistry. The Journal of Chemical Physics. 152: 184108. PMID 32414239 DOI: 10.1063/5.0006002  0.619
2020 Lehtola S, Visscher L, Engel E. Efficient implementation of the superposition of atomic potentials initial guess for electronic structure calculations in Gaussian basis sets. The Journal of Chemical Physics. 152: 144105. PMID 32295364 DOI: 10.1063/5.0004046  0.445
2020 Lehtola S. Polarized Gaussian basis sets from one-electron ions. The Journal of Chemical Physics. 152: 134108. PMID 32268746 DOI: 10.1063/1.5144964  0.389
2020 Lehtola S, Blockhuys F, Van Alsenoy C. An Overview of Self-Consistent Field Calculations Within Finite Basis Sets. Molecules (Basel, Switzerland). 25. PMID 32182727 DOI: 10.3390/Molecules25051218  0.363
2020 Levine DS, Hait D, Tubman NM, Lehtola S, Whaley KB, Head-Gordon M. CASSCF with Extremely Large Active Spaces using the Adaptive Sampling Configuration Interaction Method. Journal of Chemical Theory and Computation. PMID 32109055 DOI: 10.1021/Acs.Jctc.9B01255  0.517
2020 Lehtola S. Accurate reproduction of strongly repulsive interatomic potentials Physical Review A. 101. DOI: 10.1103/Physreva.101.032504  0.333
2020 Lehtola S. Fully numerical calculations on atoms with fractional occupations and range-separated exchange functionals Physical Review A. 101. DOI: 10.1103/Physreva.101.012516  0.444
2019 Lehtola S. Curing basis set overcompleteness with pivoted Cholesky decompositions. The Journal of Chemical Physics. 151: 241102. PMID 31893881 DOI: 10.1063/1.5139948  0.421
2019 Shahi C, Bhattarai P, Wagle K, Santra B, Schwalbe S, Hahn T, Kortus J, Jackson KA, Peralta JE, Trepte K, Lehtola S, Nepal NK, Myneni H, Neupane B, Adhikari S, et al. Stretched or noded orbital densities and self-interaction correction in density functional theory. The Journal of Chemical Physics. 150: 174102. PMID 31067878 DOI: 10.1063/1.5087065  0.403
2019 Lehtola S. An assessment of initial guesses for self-consistent field calculations. Superposition of Atomic Potentials: simple yet efficient. Journal of Chemical Theory and Computation. PMID 30653322 DOI: 10.1021/Acs.Jctc.8B01089  0.464
2019 Lehtola S, Dimitrova M, Sundholm D. Fully numerical electronic structure calculations on diatomic molecules in weak to strong magnetic fields Molecular Physics. 118: e1597989. DOI: 10.1080/00268976.2019.1597989  0.33
2019 Lehtola S. A review on non‐relativistic, fully numerical electronic structure calculations on atoms and diatomic molecules International Journal of Quantum Chemistry. 119. DOI: 10.1002/Qua.25968  0.432
2019 Lehtola S. Fully numerical Hartree‐Fock and density functional calculations. I. Atoms International Journal of Quantum Chemistry. 119. DOI: 10.1002/Qua.25945  0.41
2019 Lehtola S. Fully numerical Hartree‐Fock and density functional calculations. II. Diatomic molecules International Journal of Quantum Chemistry. 119. DOI: 10.1002/Qua.25944  0.415
2018 Lehtola S, Steigemann C, Oliveira MJ, Marques MA. Recent developments in libxc — A comprehensive library of functionals for density functional theory Softwarex. 7: 1-5. DOI: 10.1016/J.Softx.2017.11.002  0.387
2017 Lehtola S, Tubman NM, Whaley KB, Head-Gordon M. Cluster decomposition of full configuration interaction wave functions: A tool for chemical interpretation of systems with strong correlation. The Journal of Chemical Physics. 147: 154105. PMID 29055342 DOI: 10.1063/1.4996044  0.523
2017 Jónsson EÖ, Lehtola S, Puska M, Jónsson H. Theory and Applications of Generalized Pipek-Mezey Wannier Functions. Journal of Chemical Theory and Computation. PMID 28099002 DOI: 10.1021/Acs.Jctc.6B00809  0.795
2017 Lehtola S, Parkhill J, Head-Gordon M. Orbital optimisation in the perfect pairing hierarchy: applications to full-valence calculations on linear polyacenes Molecular Physics. 116: 547-560. DOI: 10.1080/00268976.2017.1342009  0.755
2016 Lehtola S, Parkhill J, Head-Gordon M. Cost-effective description of strong correlation: Efficient implementations of the perfect quadruples and perfect hextuples models. The Journal of Chemical Physics. 145: 134110. PMID 27782439 DOI: 10.1063/1.4964317  0.756
2016 Lehtola S, Jónsson EÖ, Jonsson H. The effect of complex-valued optimal orbitals on atomization energies with the Perdew-Zunger self-interaction correction to density functional theory. Journal of Chemical Theory and Computation. PMID 27467900 DOI: 10.1021/Acs.Jctc.6B00622  0.782
2016 Lehtola S, Head-Gordon M, Jonsson H. Complex orbitals, multiple local minima and symmetry breaking in Perdew-Zunger self-interaction corrected density-functional theory calculations. Journal of Chemical Theory and Computation. PMID 27232582 DOI: 10.1021/Acs.Jctc.6B00347  0.651
2015 Lehtola S, Jónsson H. Correction to Variational, Self-Consistent Implementation of the Perdew-Zunger Self-Interaction Correction with Complex Optimal Orbitals. Journal of Chemical Theory and Computation. 11: 839. PMID 26579608 DOI: 10.1021/Acs.Jctc.5B00039  0.5
2015 Lehtola S, Jónsson H. Correction to Variational, Self-Consistent Implementation of the Perdew-Zunger Self-Interaction Correction with Complex Optimal Orbitals. Journal of Chemical Theory and Computation. 11: 5052-3. PMID 26574290 DOI: 10.1021/acs.jctc.5b00806  0.439
2015 Niskanen J, Sahle CJ, Juurinen I, Koskelo J, Lehtola S, Verbeni R, Müller H, Hakala M, Huotari S. Protonation Dynamics and Hydrogen Bonding in Aqueous Sulfuric Acid. The Journal of Physical Chemistry. B. 119: 11732-9. PMID 26284898 DOI: 10.1021/Acs.Jpcb.5B04371  0.739
2015 Rossi TP, Lehtola S, Sakko A, Puska MJ, Nieminen RM. Nanoplasmonics simulations at the basis set limit through completeness-optimized, local numerical basis sets. The Journal of Chemical Physics. 142: 094114. PMID 25747068 DOI: 10.1063/1.4913739  0.751
2015 Lehtola S. Automatic algorithms for completeness-optimization of Gaussian basis sets. Journal of Computational Chemistry. 36: 335-47. PMID 25487276 DOI: 10.1002/Jcc.23802  0.346
2015 Jónsson EÖ, Lehtola S, Jónsson H. Towards an optimal gradient-dependent energy functional of the PZ-SIC form Procedia Computer Science. 51: 1858-1864. DOI: 10.1016/j.procs.2015.05.417  0.427
2014 Lehtola S, Jónsson H. Variational, Self-Consistent Implementation of the Perdew-Zunger Self-Interaction Correction with Complex Optimal Orbitals. Journal of Chemical Theory and Computation. 10: 5324-37. PMID 26583216 DOI: 10.1021/Ct500637X  0.59
2014 Lehtola S, Jónsson H. Pipek-Mezey Orbital Localization Using Various Partial Charge Estimates. Journal of Chemical Theory and Computation. 10: 642-9. PMID 26580041 DOI: 10.1021/Ct401016X  0.544
2014 Koskelo J, Juurinen I, Ruotsalainen KO, McGrath MJ, Kuo IF, Lehtola S, Galambosi S, Hämäläinen K, Huotari S, Hakala M. Intra- and intermolecular effects on the Compton profile of the ionic liquid 1,3-dimethylimidazolium chloride. The Journal of Chemical Physics. 141: 244505. PMID 25554165 DOI: 10.1063/1.4904278  0.678
2014 Lehtola S, Jónsson H. Pipek-mezey orbital localization using various partial charge estimates Journal of Chemical Theory and Computation. 10: 642-649. DOI: 10.1021/ct401016x  0.401
2013 Lehtola S, Jónsson H. Unitary Optimization of Localized Molecular Orbitals. Journal of Chemical Theory and Computation. 9: 5365-72. PMID 26592274 DOI: 10.1021/Ct400793Q  0.577
2013 Sahle CJ, Sternemann C, Schmidt C, Lehtola S, Jahn S, Simonelli L, Huotari S, Hakala M, Pylkkänen T, Nyrow A, Mende K, Tolan M, Hämäläinen K, Wilke M. Microscopic structure of water at elevated pressures and temperatures. Proceedings of the National Academy of Sciences of the United States of America. 110: 6301-6. PMID 23479639 DOI: 10.1073/Pnas.1220301110  0.751
2013 Lehtola S, Manninen P, Hakala M, Hämäläinen K. Contraction of completeness-optimized basis sets: application to ground-state electron momentum densities. The Journal of Chemical Physics. 138: 044109. PMID 23387570 DOI: 10.1063/1.4788635  0.638
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