S. Lehtola

发表

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

K. B. Whaley, M. Head‐Gordon, N. Tubman, 2017, The Journal of chemical physics.

Theory and Applications of Generalized Pipek-Mezey Wannier Functions.

H. Jónsson, S. Lehtola, M. Puska, 2016, Journal of chemical theory and computation.

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

S. Lehtola, 2019, International Journal of Quantum Chemistry.

PyFLOSIC: Python-based Fermi-Löwdin orbital self-interaction correction.

S. Lehtola, J. Kortus, K. Trepte, 2019, The Journal of chemical physics.

Hartree-Fock and hybrid density functional theory calculations of static properties at the complete basis set limit via finite elements. II. Diatomic molecules

S. Lehtola, 2018 .

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

John A. Parkhill, John A Parkhill, M. Head‐Gordon, 2017, 1705.01678.

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

John A. Parkhill, John A Parkhill, M. Head‐Gordon, 2016, The Journal of chemical physics.

CASSCF with Extremely Large Active Spaces using the Adaptive Sampling Configuration Interaction Method.

Daniel S. Levine, K. B. Whaley, M. Head‐Gordon, 2019, Journal of chemical theory and computation.

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.

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

H. Jónsson, S. Lehtola, E. Jónsson, 2016, Journal of chemical theory and computation.

Simple meta-generalization of local density functionals

S. Lehtola, M. Marques, 2020, 2006.16835.

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

Zachary L Glick, Dominic A Sirianni, Jonathan M Waldrop, 2020, The Journal of chemical physics.

Accurate Hellmann-Feynman forces with optimized atom-centered Gaussian basis sets

Alex J. Lee, Joshua A. Rackers, S. Lehtola, 2022, 2207.03587.

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

S. Lehtola, T. Kurtén, R. Valiev, 2022, The journal of physical chemistry. A.

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

S. Lehtola, 2019, Physical Review A.

Generalized Pipek-Mezey orbital localization method for electronic structure calculations employing periodic boundary conditions

H. Jónsson, S. Lehtola, M. Puska, 2016 .

Many recent density functionals are numerically unstable

S. Lehtola, M. Marques, 2022 .

Many recent density functionals are numerically ill-behaved

S. Lehtola, M. Marques, 2022, 2206.14062.

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

S. Lehtola, K. Trepte, Sebastian Schwalbe, 2022, 2208.06482.

Curing basis set overcompleteness with pivoted Cholesky decompositions.

S. Lehtola, 2019, The Journal of chemical physics.

Contraction of completeness-optimized basis sets: application to ground-state electron momentum densities.

S. Lehtola, M. Hakala, K. Hämäläinen, 2013, The Journal of chemical physics.

Many recent density functionals are numerically ill-behaved.

S. Lehtola, M. Marques, 2022, The Journal of chemical physics.

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

S. Lehtola, K. Trepte, Sebastian Schwalbe, 2022, The Journal of Chemical Physics.

Accurate Hellmann–Feynman forces with optimized atom-centered Gaussian basis sets

William P. Bricker, Alex J. Lee, Joshua A. Rackers, 2022 .

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

S. Lehtola, K. Trepte, Sebastian Schwalbe, 2022, The Journal of chemical physics.

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

William P. Bricker, Alex J. Lee, Joshua A. Rackers, 2022, The Journal of chemical physics.

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

Daniel S. Levine, Run R. Li, K. B. Whaley, 2021, The Journal of chemical physics.

Free and open source software for computational chemistry education

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

Benchmarking Magnetizabilities with Recent Density Functionals

S. Lehtola, D. Sundholm, Heike Fliegl, 2020, Journal of chemical theory and computation.

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

S. Lehtola, D. Sundholm, M. Dimitrova, 2018, Molecular Physics.

Microscopic structure of water at elevated pressures and temperatures

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

Recent developments in the PySCF program package.

Timothy C. Berkelbach, George H. Booth, N. S. Blunt, 2020, The Journal of chemical physics.

CASSCF with Extremely Large Active Spaces using the Adaptive Sampling Configuration Interaction Method.

Daniel S. Levine, K. B. Whaley, K., 2019, Journal of chemical theory and computation.

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

S. Lehtola, C. Van Alsenoy, F. Blockhuys, 2019, Molecules.

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

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

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.

Automatic algorithms for completeness‐optimization of Gaussian basis sets

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

DQC: a Python program package for Differentiable Quantum Chemistry

M. F. Kasim, S. Lehtola, S. Vinko, 2021, The Journal of chemical physics.

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.

Pipek-Mezey Orbital Localization Using Various Partial Charge Estimates.

H. Jónsson, S. Lehtola, 2014, 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.

Fully numerical Hartree‐Fock and density functional calculations. I. Atoms

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

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

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

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.

Protonation Dynamics and Hydrogen Bonding in Aqueous Sulfuric Acid.

S. Lehtola, M. Hakala, J. Koskelo, 2015, The journal of physical chemistry. B.

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

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

Accurate reproduction of strongly repulsive interatomic potentials

S. Lehtola, 2019, Physical Review A.

Spatial Contributions to Nuclear Magnetic Shieldings

S. Lehtola, D. Sundholm, Radovan Bast, 2020, The journal of physical chemistry. A.

Chemical bonding theories as guides for self-interaction corrected solutions: Multiple local minima and symmetry breaking.

S. Lehtola, J. Kortus, A. Ivanov, 2021, Journal of Chemical Physics.

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

Rebecca K. Carlson, Mickaël G. Delcey, Chad E. Hoyer, 2023, Journal of chemical theory and computation.

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

S. Lehtola, 2023, Journal of chemical theory and computation.

Atomic Electronic Structure Calculations with Hermite Interpolating Polynomials

S. Lehtola, 2023, The journal of physical chemistry. A.

Accuracy of a Recent Regularized Nuclear Potential

S. Lehtola, 2023, Journal of chemical theory and computation.

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

S. Lehtola, M. Marques, 2020, Journal of chemical theory and computation.

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

E. Engel, S. Lehtola, L. Visscher, 2020, The Journal of chemical physics.

Polarized Gaussian basis sets from one-electron ions.

S. Lehtola, 2020, The Journal of chemical physics.

Superposition of Atomic Potentials: a simple yet efficient orbital guess for self-consistent field calculations

S. Lehtola, 2018 .

Computational modeling of the electron momentum density

S. Lehtola, 2013 .

Straightforward and Accurate Automatic Auxiliary Basis Set Generation for Molecular Calculations with Atomic Orbital Basis Sets.

S. Lehtola, 2021, Journal of chemical theory and computation.

Intra- and intermolecular effects on the Compton profile of the ionic liquid 1,3-dimethylimidazolium chloride.

S. Lehtola, M. McGrath, M. Hakala, 2014, The Journal of chemical physics.

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

S. Lehtola, R. Nieminen, M. Puska, 2015, The Journal of chemical physics.

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

S. Lehtola, M. Kaupp, D. Sundholm, 2023, 2306.13407.

ERKALE Users' Guide

S. Lehtola, 2015 .

The versatility of the Cholesky decomposition in electronic structure theory

S. Lehtola, I. Fdez. Galván, R. Lindh, 2023, WIREs Computational Molecular Science.

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

S. Lehtola, 2023, The Journal of chemical physics.

Pipek-Mezey Orbital Localization Using Various Partial Charge Estimates.

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

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

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

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

S. Lehtola, J. Perdew, A. Ruzsinszky, 2019, The Journal of chemical physics.

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

S. Lehtola, M. Marques, 2023, The Journal of chemical physics.

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

S. Lehtola, M. Kaupp, D. Sundholm, 2023, The journal of physical chemistry. A.

Automatic Generation of Accurate and Cost-Efficient Auxiliary Basis Sets

S. Lehtola, 2023, Journal of chemical theory and computation.

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

S. Lehtola, R. Nieminen, M. Puska, 2015, The Journal of chemical physics.

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

S. Lehtola, Hugo Åström, 2023, The journal of physical chemistry. A.

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

S. Lehtola, K. Trepte, Sebastian Schwalbe, 2024, 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, H. Jónsson, 2015, Journal of Chemical Theory and Computation.