Susi Lehtola

发表

Psi4 1.4: Open-source software for high-throughput quantum chemistry.

Daniel G A Smith, Lori A Burns, Andrew C Simmonett, 2020, The Journal of chemical physics.

Correction to variational, self-consistent implementation of the Perdew-Zunger self-interaction correction with complex optimal orbitals.

Susi Lehtola, Hannes Jónsson, 2015, Journal of chemical theory and computation.

Automatic algorithms for completeness‐optimization of Gaussian basis sets

Susi Lehtola, S. Lehtola, 2015, J. Comput. Chem..

Towards an Optimal Gradient-dependent Energy Functional of the PZ-SIC Form

Susi Lehtola, Hannes Jónsson, Elvar Örn Jónsson, 2015, ICCS.

Recent developments in libxc - A comprehensive library of functionals for density functional theory

Micael J. T. Oliveira, Susi Lehtola, Conrad Steigemann, 2018, SoftwareX.

DQC: a Python program package for Differentiable Quantum Chemistry pdf

Susi Lehtola, Muhammad F. Kasim, Sam M. Vinko, 2021, ArXiv.

Free and open source software for computational chemistry education

Susi Lehtola, Antti Karttunen, S. Lehtola, 2021, WIREs Computational Molecular Science.

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

Susi Lehtola, S. Lehtola, 2018, Journal of chemical theory and computation.

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

Susi Lehtola, S. Lehtola, 2018, International Journal of Quantum Chemistry.

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

Susi Lehtola, Hannes Jónsson, Martin Head-Gordon, 2016, Journal of chemical theory and computation.

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

Susi Lehtola, 2020 .

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

Susi Lehtola, Tunna Baruah, Sebastian Schwalbe, 2019, The Journal of chemical physics.

Accurate reproduction of strongly repulsive interatomic potentials

Susi Lehtola, 2020 .

Curing basis set overcompleteness with pivoted Cholesky decompositions.

Susi Lehtola, 2019, The Journal of chemical physics.

Variational, Self-Consistent Implementation of the Perdew-Zunger Self-Interaction Correction with Complex Optimal Orbitals.

Susi Lehtola, Hannes Jónsson, H. Jónsson, 2014, Journal of chemical theory and computation.

Correction to variational, self-consistent implementation of the Perdew-Zunger self-interaction correction with complex optimal orbitals.

Susi Lehtola, Hannes Jónsson, 2015, Journal of chemical theory and computation.

Unitary Optimization of Localized Molecular Orbitals.

Susi Lehtola, Hannes Jónsson, H. Jónsson, 2013, Journal of chemical theory and computation.

Microscopic structure of water at elevated pressures and temperatures

Susi Lehtola, Keijo Hämäläinen, Tuomas Pylkkänen, 2013, Proceedings of the National Academy of Sciences.