Susi Lehtola

28PUBLICATIONS
116CO-AUTHORS
Theoretical quantum chemistryFormal methods for softwareProgramming languagesCondensed matter modelling and density functional theoryStatistical mechanics in chemistry
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Publications (28)

|Apr 17, 2026
Reaching precise proton affinities in non-Born-Oppenheimer calculations.

|Jan 13, 2026
A Reusable Library for Second-Order Orbital Optimization Using the Trust Region Method.

Jonas Greiner, Ida-Marie Høyvik, Susi Lehtola

|Jun 11, 2025
OpenOrbitalOptimizer─A Reusable Open Source Library for Self-Consistent Field Calculations.

Susi Lehtola, Lori A Burns

|Apr 09, 2025
Density functional benchmark for quadruple hydrogen bonds.

Usman Ahmed, Mikael P Johansson, Susi Lehtola

|Jan 29, 2025
Systematic Study of Hard-Wall Confinement-Induced Effects on Atomic Electronic Structure.

Hugo Åström, Susi Lehtola

|Aug 14, 2024
Ensemble Generalization of the Perdew-Zunger Self-Interaction Correction: A Way Out of Multiple Minima and Symmetry Breaking.

Sebastian Schwalbe, Wanja Timm Schulze, Kai Trepte

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Frequent Collaborators

5 joint publications

Dage Sundholm

3 joint publications

Miguel A L Marques

3 joint publications

Maria Dimitrova

2 joint publications

Kai Trepte