289 citations
- University of HelsinkiFI9 papers
- Virginia TechUS8 papers
- Duke UniversityUS4 papers
- Institut de Ciència de Materials de BarcelonaES3 papers
- Lawrence Berkeley National LaboratoryUS3 papers
- University of California, BerkeleyUS3 papers
- University of CambridgeGB3 papers
- Barcelona Supercomputing CenterES2 papers
- European Bioinformatics InstituteGB2 papers
- Forschungszentrum JülichDE2 papers
- Martin Luther University Halle-WittenbergDE2 papers
- Oak Ridge National LaboratoryUS2 papers
29 papers
SEAMM: A Simulation Environment for Atomistic and Molecular Modeling
Paul Saxe, Jessica Nash, Mohammad Mostafanejad +4
The Simulation Environment for Atomistic and Molecular Modeling (SEAMM) is an open-source software package written in Python that provides a graphical interface for setting up, exe…
The Enduring Relevance of Semiempirical Quantum Mechanics
Jonathan E. Moussa
The development of semiempirical models to simplify quantum mechanical descriptions of atomistic systems is a practice that started soon after the discovery of quantum mechanics an…
The need to implement FAIR principles in biomolecular simulations
Rommie Amaro, Johan Åqvist, Ivet Bahar +125
This letter illustrates the opinion of the molecular dynamics (MD) community on the need to adopt a new FAIR paradigm for the use of molecular simulations. It highlights the necess…
Reproducibility of density functional approximations: how new functionals should be reported
Susi Lehtola, Miguel A. L. Marques
Density functional theory is the workhorse of chemistry and materials science, and novel density functional approximations (DFAs) are published every year. To become available in p…
Revisiting Gauge-Independent Kinetic Energy Densities in Meta-GGAs and Local Hybrid Calculations of Magnetizabilities
Caspar J. Schattenberg, Artur Wodyński, Hugo Åström +3
In a recent study [J. Chem. Theory Comput. 2021, 17, 1457-1468], some of us examined the accuracy of magnetizabilities calculated with density functionals representing the local de…
Automatic Generation of Accurate and Cost-efficient Auxiliary Basis Sets
Susi Lehtola
We have recently discussed an algorithm to automatically generate auxiliary basis sets (ABSs) of the standard form for density fitting (DF) or resolution-of-the-identity (RI) calcu…