Susi Lehtola

University of Helsinki

Finland

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Articles (26)

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Collaborators (25)

irene conti

University of Bologna

ITALY

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Francesco Aquilante

SWITZERLAND

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Gerhard Hobler

Associate Professor

TU Wien

AUSTRIA

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Usman Ahmed

University of Helsinki

FINLAND

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Meagan Oakley

The University of Manchester

UNITED KINGDOM

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Markus Oppel

Universität Wien

AUSTRIA

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Roland Lindh

SWEDEN

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Marek Krośnicki

Associate Professor

University of Gdańsk

POLAND

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Razan Daoud

University of Siena

ITALY

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Alejandro Blanco-Gonzalez

Graduate Teaching/Research Assistant

Bowling Green State University

UNITED STATES

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Lucas Visscher

University of Amsterdam

NETHERLANDS

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Benjamin Hourahine

University Of Strathclyde

UNITED KINGDOM

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Bruno Nunes Cabral Tenorio

DENMARK

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Chad Hoyer

Assistant Professor

University of Texas at El Paso

UNITED STATES

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Vladislav Kochetov

University of Rostock

GERMANY

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Valera Veryazov

Lund University

SWEDEN

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C. de Graaf

University of Groningen

NETHERLANDS

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Jie Bao

University of Minnesota

UNITED STATES

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Stefan Blügel

Institute Director & Professor at RWTH-Aachen University

Forschungszentrum Jülich

GERMANY

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Miguel A., L. Marques

W3 Professor

Ruhr-Universität Bochum

GERMANY

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Yoshio Nishimoto

Assistant Professor

Kyoto University

JAPAN

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Miquel Huix-Rotllant

Aix-Marseille University

FRANCE

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Volker Blum

Associate Professor

Duke University

UNITED STATES

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Vishal Kumar JAISWAL

University of Bologna

ITALY

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Mikael Johansson

University of Helsinki

FINLAND

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Susi Lehtola

Research Interests

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Articles (26)

Atomic confinement potentials and the generation of numerical atomic orbitals

OpenOrbitalOptimizer─A Reusable Open Source Library for Self-Consistent Field Calculations

Review of the finite difference Hartree-Fock method for atoms and diatomic molecules, and its implementation in the x2dhf program

Coupled-cluster pairing models for radicals with strong correlations

Repulsive interatomic potentials calculated at three levels of theory

Systematic Study of Hard-Wall Confinement-Induced Effects on Atomic Electronic Structure

Density functional benchmark for quadruple hydrogen bonds

Density functional benchmark for quadruple hydrogen bonds

Roadmap on methods and software for electronic structure based simulations in chemistry and materials

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

Importance profiles. Visualization of atomic basis set requirements

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

Automatic Generation of Accurate and Cost-Efficient Auxiliary Basis Sets

Accuracy of a Recent Regularized Nuclear Potential

Atomic Electronic Structure Calculations with Hermite Interpolating Polynomials

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

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

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

The versatility of the Cholesky decomposition in electronic structure theory

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

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

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

Many recent density functionals are numerically ill-behaved

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

Free and open source software for computational chemistry education

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

Collaborators (25)

irene conti

Francesco Aquilante

Gerhard Hobler

Usman Ahmed

Meagan Oakley

Markus Oppel

Roland Lindh

Marek Krośnicki

Razan Daoud

Alejandro Blanco-Gonzalez

Lucas Visscher

Benjamin Hourahine

Bruno Nunes Cabral Tenorio

Chad Hoyer

Vladislav Kochetov

Valera Veryazov

C. de Graaf

Jie Bao

Stefan Blügel

Miguel A., L. Marques

Yoshio Nishimoto

Miquel Huix-Rotllant

Volker Blum

Vishal Kumar JAISWAL

Mikael Johansson

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