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
11 papers · 1 filter
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…
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…
Model selection in atomistic simulation
Jonathan E. Moussa
There are many atomistic simulation methods with very different costs, accuracies, transferabilities, and numbers of empirical parameters. I show how statistical model selection ca…
Accurate Hellmann-Feynman forces from density functional calculations with augmented Gaussian basis sets
Shivesh Pathak, Ignacio Ema López, Alex J. Lee +4
The Hellmann-Feynman (HF) theorem provides a way to compute forces directly from the electron density, enabling efficient force calculations for large systems through machine learn…
Applications of a perturbation-aware local correlation method to coupled cluster linear response properties
Ruhee D'Cunha, T. Daniel Crawford
We have investigated the efficacy of two recently proposed variations of the pair-natural-orbital approach to reducing the scaling of coupled cluster property calculations. In part…