Concepedia

SCELib3.0: The new revision of SCELib, the parallel computational library of molecular properties in the Single Center Approach

Nico Sanna, I. Baccarelli, G. Morelli

Computer Physics Communications · 2009 · 51 citations · 14 references

DOI

Concepts

References

14

<i>Ab initio</i> effective core potentials for molecular calculations. Potentials for K to Au including the outermost core orbitals

P. Jeffrey Hay, Willard R. Wadt · The Journal of Chemical Physics · 1985 · 15.5K citations

, , +15

<i>Ab initio</i> effective core potentials for molecular calculations. Potentials for the transition metal atoms Sc to Hg

P. Jeffrey Hay, Willard R. Wadt · The Journal of Chemical Physics · 1985 · 13.7K citations

, , +16

<i>Ab initio</i> effective core potentials for molecular calculations. Potentials for main group elements Na to Bi

Willard R. Wadt, P. Jeffrey Hay · The Journal of Chemical Physics · 1985 · 10K citations

, , +17

General purpose molecular dynamics simulations fully implemented on graphics processing units

Joshua A. Anderson, Christian D. Lorenz, Alex Travesset · Journal of Computational Physics · 2008 · 1.5K citations

, , +11

Accelerating molecular modeling applications with graphics processors

John E. Stone, J. C. Phillips, David J. Hardy et al. · Journal of Computational Chemistry · 2007 · 743 citations

, , +16