Susi Lehtola

University of Helsinki — Finland

Physics and Astronomy · Physical Sciences

31h-index6.7kcitations105works2.92yr avg
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Research Topics

Advanced Chemical Physics Studies(56), Machine Learning in Materials Science(29), Spectroscopy and Quantum Chemical Studies(17), Catalysis and Oxidation Reactions(12), Scientific Computing and Data Management(8)

Publications105 total

Erratum: Repulsive interatomic potentials calculated at three levels of theory [Phys. Rev. A <b>111</b> , 032818 (2025)]
Physical review. A/Physical review, A·2025Open Access
A Reusable Library for Second-Order Orbital Optimization Using the Trust Region Method
arXiv (Cornell University)·2025Open Access
Atomic confinement potentials and the generation of numerical atomic orbitals
APL Computational Physics·2025Open Access
OpenOrbitalOptimizer─A Reusable Open Source Library for Self-Consistent Field Calculations
The Journal of Physical Chemistry A·2025· 4 citedOpen Access
Coupled-cluster pairing models for radicals with strong correlations
Molecular Physics·2025· 2 citedOpen Access
Repulsive interatomic potentials calculated at three levels of theory
Physical review. A/Physical review, A·2025· 7 citedOpen Access
Review of the finite difference Hartree–Fock method for atoms and diatomic molecules, and its implementation in the x2dhf program
Computer Physics Communications·2025· 1 cited
Systematic Study of Hard-Wall Confinement-Induced Effects on Atomic Electronic Structure
The Journal of Physical Chemistry A·2025· 4 citedOpen Access
Density functional benchmark for quadruple hydrogen bonds
Physical Chemistry Chemical Physics·2025· 5 citedOpen Access
Systematic study of confinement induced effects on atomic electronic structure
arXiv (Cornell University)·2024Open Access
Ensemble Generalization of the Perdew–Zunger Self-Interaction Correction: A Way Out of Multiple Minima and Symmetry Breaking
Journal of Chemical Theory and Computation·2024· 3 citedOpen Access
Review of the finite difference Hartree-Fock method for atoms and diatomic molecules, and its implementation in the x2dhf program
arXiv (Cornell University)·2024Open Access
Roadmap on methods and software for electronic structure based simulations in chemistry and materials
Electronic Structure·2024· 12 citedOpen Access
Importance profiles. Visualization of atomic basis set requirements
Electronic Structure·2024· 2 citedOpen Access
Insight on Gaussian Basis Set Truncation Errors in Weak to Intermediate Magnetic Fields with an Approximate Hamiltonian
The Journal of Physical Chemistry A·2023· 9 citedOpen Access
Revisiting Gauge-Independent Kinetic Energy Densities in Meta-GGAs and Local Hybrid Calculations of Magnetizabilities
The Journal of Physical Chemistry A·2023· 14 citedOpen Access
A call to arms: Making the case for more reusable libraries
The Journal of Chemical Physics·2023· 25 citedOpen Access
The versatility of the Cholesky decomposition in electronic structure theory
Wiley Interdisciplinary Reviews Computational Molecular Science·2023· 24 citedOpen Access
Importance profiles. Visualization of atomic basis set requirements
arXiv (Cornell University)·2023Open Access
Reproducibility of density functional approximations: How new functionals should be reported
The Journal of Chemical Physics·2023· 19 cited
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Frequent Co-authors

Mikko Hakala(8), K. Hämäläinen(7), Hannes Jónsson(7), Dage Sundholm(5), Maximilian Scheurer(4), Alexander Yu. Sokolov(4), Maria Dimitrova(4), Daniel G. A. Smith(3), Lori A. Burns(3), Andrew C. Simmonett(3), Robert M. Parrish(3), Raimondas Galvelis(3), Peter Kraus(3), Holger Kruse(3), Roberto Di Remigio(3), Asem Alenaizan(3), Andrew M. James(3), Jonathon P. Misiewicz(3), Robert A. Shaw(3), Jeffrey B. Schriber(3)