Atomic Simulation Interface (ASI): application programming interface for electronic structure codes.
J. Open Source Softw., June, 2023
GIMS: Graphical Interface for Materials Simulations.
J. Open Source Softw., 2021
GPU-acceleration of the ELPA2 distributed eigensolver for dense symmetric and hermitian eigenproblems.
Comput. Phys. Commun., 2021
MatD^3^: A Database and Online Presentation Package for Research Data Supporting Materials Discovery, Design, and Dissemination.
J. Open Source Softw., 2020
ELSI - An open infrastructure for electronic structure solvers.
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Comput. Phys. Commun., 2020
GPU acceleration of all-electron electronic structure theory using localized numeric atom-centered basis functions.
Comput. Phys. Commun., 2020
ELSI: A unified software interface for Kohn-Sham electronic structure solvers.
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Comput. Phys. Commun., 2018
First-Principles Molecular Structure Search with a Genetic Algorithm.
J. Chem. Inf. Model., 2015
Hybrid functionals for large periodic systems in an all-electron, numeric atom-centered basis framework.
Comput. Phys. Commun., 2015
All-electron formalism for total energy strain derivatives and stress tensor components for numeric atom-centered orbitals.
Comput. Phys. Commun., 2015
Parallel solution of partial symmetric eigenvalue problems from electronic structure calculations.
Parallel Comput., 2011
Efficient O(N) integration for all-electron electronic structure calculation using numeric basis functions.
J. Comput. Phys., 2009
Ab initio molecular simulations with numeric atom-centered orbitals.
Comput. Phys. Commun., 2009