List of works - Susi Lehtola

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

scientific article published in 2023

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

scientific article published on 21 May 2019

Accurate reproduction of strongly repulsive interatomic potentials

scientific article published on 5 March 2020

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

scientific article published on 08 March 2020

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

scientific article published on 05 February 2019

Automatic algorithms for completeness-optimization of Gaussian basis sets

scientific article published on 8 December 2014

Benchmarking Magnetizabilities with Recent Density Functionals

scientific article published on 18 February 2021

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

scientific article published on 12 March 2020

Calculation of isotropic Compton profiles with Gaussian basis sets

scientific article published on 31 January 2011

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

scientific article published in October 2017

Completeness-optimized basis sets: application to ground-state electron momentum densities.

scientific article published in September 2012

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

scientific article published on 27 May 2016

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

scientific article published on 01 January 2013

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

scientific article published in February 2015

Correction to “Benchmarking Magnetizabilities with Recent Density Functionals”

scientific article published on 15 June 2021

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

scientific article published on 01 October 2016

Curing basis set overcompleteness with pivoted Cholesky decompositions

scientific article published on 01 December 2019

DQC: A Python program package for differentiable quantum chemistry

scientific article published on 22 February 2022

ERKALE-A flexible program package for X-ray properties of atoms and molecules

scientific article published on 24 April 2012

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

scientific article published on 28 July 2016

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

scientific article published on 01 April 2020

Free and open source software for computational chemistry education

scientific article published in 2022

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

scientific article published on 11 April 2019

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

scientific article published on 11 April 2019

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

scientific article published on 28 January 2020

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

scientific article published on 29 March 2019

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

scientific article published on December 2014

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

scientific article published on 27 January 2021

Microscopic structure of water at elevated pressures and temperatures

scientific article published on 11 March 2013

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

scientific article published on 01 March 2015

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

scientific article published on 23 June 2017

Pipek-Mezey Orbital Localization Using Various Partial Charge Estimates

scientific article published on 17 January 2014

Polarized Gaussian basis sets from one-electron ions

scientific article published on 01 April 2020

Protonation Dynamics and Hydrogen Bonding in Aqueous Sulfuric Acid

article

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

scientific article published on 01 May 2020

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

scientific article published on 01 August 2020

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

scientific article published in January 2018

Recent developments in the PySCF program package

scientific article published on 01 July 2020

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

scientific article published on 28 August 2021

Spatial Contributions to Nuclear Magnetic Shieldings

scientific article published on 19 February 2021

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

scientific article published on 07 October 2021

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

scientific article published on 01 May 2019

Structure of liquid linear alcohols

scientific article published in May 2010

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

scientific article published on 24 February 2021

The OpenMolcas <i>Web</i>: A Community-Driven Approach to Advancing Computational Chemistry