Susi Lehtola

ResearcherID ORCID

Publication Activity (10 Years)

Years Active: 2017-2024
Publications (10 Years): 41

Top Venues

Journal of chemical theory and computation

The journal of physical chemistry. A

The Journal of chemical physics

Molecules (Basel, Switzerland)

University of Helsinki

University of Helsinki (PHD)

This page only lists publications with an associated author ORCID identifier.

Affiliation History

University of Helsinki Sep 01 2017

Finland

Junior fellow :: Department of Chemistry

Lawrence Berkeley National Laboratory - Aug 02 2017

United States

Chemist Postdoctoral Fellow :: Chemical Sciences

Aalto University Mar 01 2013 - Jun 30 2014

Finland

Postdoctoral Fellow :: Department of Applied Physics

University of Helsinki Sep 01 2008 - Feb 28 2013

Finland

Ph.D. student :: Department of Physics

Education History

University of Helsinki - Mar 22 2013

Finland

PHD :: Department of Physics

University of Helsinki - Apr 18 2008

Finland

MSC :: Department of Physics

Publications

Sebastian Schwalbe, Wanja Timm Schulze, Kai Trepte, Susi Lehtola
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)
Sebastian Schwalbe, Wanja Timm Schulze, Kai Trepte, Susi Lehtola
Ensemble Generalization of the Perdew-Zunger Self-Interaction Correction: A Way Out of Multiple Minima and Symmetry Breaking. Journal of chemical theory and computation 20 (16) (2024)
Sebastian Schwalbe, Wanja Timm Schulze, Kai Trepte, Susi Lehtola
Ensemble Generalization of the Perdew-Zunger Self-Interaction Correction: A Way Out of Multiple Minima and Symmetry Breaking. Journal of chemical theory and computation 20 (16) (2024)
Sebastian Schwalbe, Wanja Timm Schulze, Kai Trepte, Susi Lehtola
Ensemble Generalization of the Perdew-Zunger Self-Interaction Correction: A Way Out of Multiple Minima and Symmetry Breaking. Journal of chemical theory and computation 20 (16) (2024)
Susi Lehtola
Atomic Electronic Structure Calculations with Hermite Interpolating Polynomials. The journal of physical chemistry. A (2023)
Caspar J Schattenberg, Artur Wodyński, Hugo Åström, Dage Sundholm, Martin Kaupp, Susi Lehtola
Revisiting Gauge-Independent Kinetic Energy Densities in Meta-GGAs and Local Hybrid Calculations of Magnetizabilities. The journal of physical chemistry. A 127 (51) (2023)
Caspar J Schattenberg, Artur Wodyński, Hugo Åström, Dage Sundholm, Martin Kaupp, Susi Lehtola
Revisiting Gauge-Independent Kinetic Energy Densities in Meta-GGAs and Local Hybrid Calculations of Magnetizabilities. The journal of physical chemistry. A 127 (51) (2023)
Hugo Åström, Susi Lehtola
Insight on Gaussian Basis Set Truncation Errors in Weak to Intermediate Magnetic Fields with an Approximate Hamiltonian. The journal of physical chemistry. A 127 (51) (2023)
Susi Lehtola
Atomic Electronic Structure Calculations with Hermite Interpolating Polynomials. The journal of physical chemistry. A 127 (18) (2023)
Caspar J Schattenberg, Artur Wodyński, Hugo Åström, Dage Sundholm, Martin Kaupp, Susi Lehtola
Revisiting Gauge-Independent Kinetic Energy Densities in Meta-GGAs and Local Hybrid Calculations of Magnetizabilities. The journal of physical chemistry. A 127 (51) (2023)
Shivesh Pathak, Ignacio Ema López, Alex J Lee, William P Bricker, Rafael López Fernández, Susi Lehtola, Joshua A Rackers
Accurate Hellmann-Feynman forces from density functional calculations with augmented Gaussian basis sets. The Journal of chemical physics 158 (1) (2023)
Susi Lehtola
Meta-GGA Density Functional Calculations on Atoms with Spherically Symmetric Densities in the Finite Element Formalism. Journal of chemical theory and computation (2023)
Susi Lehtola
Accuracy of a Recent Regularized Nuclear Potential. Journal of chemical theory and computation (2023)
Hugo Åström, Susi Lehtola
Insight on Gaussian Basis Set Truncation Errors in Weak to Intermediate Magnetic Fields with an Approximate Hamiltonian. The journal of physical chemistry. A (2023)
Susi Lehtola
Meta-GGA Density Functional Calculations on Atoms with Spherically Symmetric Densities in the Finite Element Formalism. Journal of chemical theory and computation (2023)
Giovanni Li Manni, Ignacio Fdez Galván, Ali Alavi, Flavia Aleotti, Francesco Aquilante, Jochen Autschbach, Davide Avagliano, Alberto Baiardi, Jie J Bao, Stefano Battaglia, Letitia Birnoschi, Alejandro Blanco-González, Sergey I Bokarev, Ria Broer, Roberto Cacciari, Paul B Calio, Rebecca K Carlson, Rafael C Couto, Luis Cerdán, Liviu F Chibotaru, Nicholas F Chilton, Jonathan Richard Church, Irene Conti, Sonia Coriani, Juliana Cuéllar-Zuquin, Razan E Daoud, Nike Dattani, Piero Decleva, Coen de Graaf, Mickaël G Delcey, Luca De Vico, Werner Dobrautz, Sijia S Dong, Rulin Feng, Nicolas Ferré, Michael Filatov Gulak, Soumen Ghosh, Marco Garavelli, Leticia González, Yafu Guan, Meiyuan Guo, Matthew R Hennefarth, Matthew R Hermes, Chad E Hoyer, Miquel Huix-Rotllant, Vishal Kumar Jaiswal, Andy Kaiser, Danil S Kaliakin, Marjan Khamesian, Daniel S King, Vladislav Kochetov, Marek Krośnicki, Arpit Arun Kumaar, Ernst Dennis Larsson, Susi Lehtola, Marie-Bernadette Lepetit, Hans Lischka, Pablo López Ríos, Marcus Lundberg, Dongxia Ma, Sebastian Mai, Philipp Marquetand, Isabella C D Merritt, Francesco Montorsi, Maximilian Mörchen, Artur Nenov, Vu Ha Anh Nguyen, Yoshio Nishimoto, Meagan S Oakley, Massimo Olivucci, Markus Oppel, Daniele Padula, Riddhish Pandharkar, Quan Manh Phung, Felix Plasser, Gerardo Raggi, Elisa Rebolini, Markus Reiher, Ivan Rivalta, Daniel Roca-Sanjuán, Thies Romig, Arta Anushirwan Safari, Aitor Sánchez-Mansilla, Andrew M Sand, Igor Schapiro, Thais R Scott, Javier Segarra-Marti, Francesco Segatta, Dumitru-Claudiu Sergentu, Prachi Sharma, Ron Shepard, Yinan Shu, Jakob K Staab, Tjerk P Straatsma, Lasse Kragh Sørensen, Bruno Nunes Cabral Tenorio, Donald G Truhlar, Liviu Ungur, Morgane Vacher, Valera Veryazov, Torben Arne Voß, Oskar Weser, Dihua Wu, Xuchun Yang, David R Yarkony, Chen Zhou, J Patrick Zobel, Roland Lindh
The OpenMolcas Web : A Community-Driven Approach to Advancing Computational Chemistry. Journal of chemical theory and computation (2023)
Hugo Åström, Susi Lehtola
Insight on Gaussian Basis Set Truncation Errors in Weak to Intermediate Magnetic Fields with an Approximate Hamiltonian. The journal of physical chemistry. A 127 (51) (2023)
Susi Lehtola
Meta-GGA Density Functional Calculations on Atoms with Spherically Symmetric Densities in the Finite Element Formalism. Journal of chemical theory and computation (2023)
Caspar J Schattenberg, Artur Wodyński, Hugo Åström, Dage Sundholm, Martin Kaupp, Susi Lehtola
Revisiting Gauge-Independent Kinetic Energy Densities in Meta-GGAs and Local Hybrid Calculations of Magnetizabilities. The journal of physical chemistry. A (2023)
Susi Lehtola
Meta-GGA Density Functional Calculations on Atoms with Spherically Symmetric Densities in the Finite Element Formalism. Journal of chemical theory and computation 19 (9) (2023)
Susi Lehtola
Automatic Generation of Accurate and Cost-Efficient Auxiliary Basis Sets. Journal of chemical theory and computation (2023)
Susi Lehtola
Meta-GGA Density Functional Calculations on Atoms with Spherically Symmetric Densities in the Finite Element Formalism. Journal of chemical theory and computation 19 (9) (2023)
Susi Lehtola
Atomic Electronic Structure Calculations with Hermite Interpolating Polynomials. The journal of physical chemistry. A 127 (18) (2023)
Susi Lehtola
Atomic Electronic Structure Calculations with Hermite Interpolating Polynomials. The journal of physical chemistry. A 127 (18) (2023)
Hugo Åström, Susi Lehtola
Insight on Gaussian Basis Set Truncation Errors in Weak to Intermediate Magnetic Fields with an Approximate Hamiltonian. The journal of physical chemistry. A 127 (51) (2023)
Susi Lehtola
Meta-GGA Density Functional Calculations on Atoms with Spherically Symmetric Densities in the Finite Element Formalism. Journal of chemical theory and computation (2023)
Vili-Taneli Salo, Rashid R Valiev, Susi Lehtola, Theo Kurtén
Gas-Phase Peroxyl Radical Recombination Reactions: A Computational Study of Formation and Decomposition of Tetroxides. The journal of physical chemistry. A 126 (25) (2022)
Susi Lehtola
Straightforward and Accurate Automatic Auxiliary Basis Set Generation for Molecular Calculations with Atomic Orbital Basis Sets. Journal of chemical theory and computation 17 (11) (2021)
Rahul Kumar Jinger, Heike Fliegl, Radovan Bast, Maria Dimitrova, Susi Lehtola, Dage Sundholm
Spatial Contributions to Nuclear Magnetic Shieldings. The journal of physical chemistry. A 125 (8) (2021)
Susi Lehtola, Miguel A L Marques
Meta-Local Density Functionals: A New Rung on Jacob's Ladder. Journal of chemical theory and computation 17 (2) (2021)
Kai Trepte, Sebastian Schwalbe, Simon Liebing, Wanja Timm Schulze, Jens Kortus, Hemanadhan Myneni, Aleksei V Ivanov, Susi Lehtola
Chemical bonding theories as guides for self-interaction corrected solutions: Multiple local minima and symmetry breaking. The Journal of chemical physics 155 (22) (2021)
Susi Lehtola, Maria Dimitrova, Heike Fliegl, Dage Sundholm
Benchmarking Magnetizabilities with Recent Density Functionals. Journal of chemical theory and computation 17 (3) (2021)
Susi Lehtola, Maria Dimitrova, Heike Fliegl, Dage Sundholm
Correction to "Benchmarking Magnetizabilities with Recent Density Functionals". Journal of chemical theory and computation 17 (7) (2021)
Daniel S Levine, Diptarka Hait, Norman M Tubman, Susi Lehtola, K Birgitta Whaley, Martin Head-Gordon
CASSCF with Extremely Large Active Spaces Using the Adaptive Sampling Configuration Interaction Method. Journal of chemical theory and computation 16 (4) (2020)
Qiming Sun, Xing Zhang, Samragni Banerjee, Peng Bao, Marc Barbry, Nick S Blunt, Nikolay A Bogdanov, George H Booth, Jia Chen, Zhi-Hao Cui, Janus J Eriksen, Yang Gao, Sheng Guo, Jan Hermann, Matthew R Hermes, Kevin J Koh, Peter Koval, Susi Lehtola, Zhendong Li, Junzi Liu, Narbe Mardirossian, James D McClain, Mario Motta, Bastien Mussard, Hung Q Pham, Artem Pulkin, Wirawan Purwanto, Paul J Robinson, Enrico Ronca, Elvira R Sayfutyarova, Maximilian Scheurer, Henry F Schurkus, James E T Smith, Chong Sun, Shi-Ning Sun, Shiv Upadhyay, Lucas K Wagner, Xiao Wang, Alec F White, James Daniel Whitfield, Mark J Williamson, Sebastian Wouters, Jun Yang, Jason M Yu, Tianyu Zhu, Timothy C Berkelbach, Sandeep Sharma, Alexander Yu Sokolov, Garnet Kin-Lic Chan
Recent developments in the PySCF program package. The Journal of chemical physics 153 (2) (2020)
Daniel G A Smith, Lori A Burns, Andrew C Simmonett, Robert M Parrish, Matthew C Schieber, Raimondas Galvelis, Peter Kraus, Holger Kruse, Roberto Di Remigio, Asem Alenaizan, Andrew M James, Susi Lehtola, Jonathon P Misiewicz, Maximilian Scheurer, Robert A Shaw, Jeffrey B Schriber, Yi Xie, Zachary L Glick, Dominic A Sirianni, Joseph Senan O'Brien, Jonathan M Waldrop, Ashutosh Kumar, Edward G Hohenstein, Benjamin P Pritchard, Bernard R Brooks, Henry F Schaefer, Alexander Yu Sokolov, Konrad Patkowski, A Eugene DePrince Iii, Uğur Bozkaya, Rollin A King, Francesco A Evangelista, Justin M Turney, T Daniel Crawford, C David Sherrill
Psi4 1.4: Open-source software for high-throughput quantum chemistry. The Journal of chemical physics 152 (18) (2020)
Susi Lehtola
Curing basis set overcompleteness with pivoted Cholesky decompositions. The Journal of chemical physics 151 (24) (2020)
Susi Lehtola, Frank Blockhuys, Christian Van Alsenoy
An Overview of Self-Consistent Field Calculations Within Finite Basis Sets. Molecules (Basel, Switzerland) 25 (5) (2020)
Susi Lehtola
Assessment of Initial Guesses for Self-Consistent Field Calculations. Superposition of Atomic Potentials: Simple yet Efficient. Journal of chemical theory and computation 15 (3) (2019)
Susi Lehtola, Norm M Tubman, K Birgitta Whaley, Martin Head-Gordon
Cluster decomposition of full configuration interaction wave functions: A tool for chemical interpretation of systems with strong correlation. The Journal of chemical physics 147 (15) (2018)
Elvar Ö Jónsson, Susi Lehtola, Martti Puska, Hannes Jónsson
Theory and Applications of Generalized Pipek-Mezey Wannier Functions. Journal of chemical theory and computation 13 (2) (2017)

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Publication Activity (10 Years)

Top Topics

Top Venues

Susi Lehtola