Finite element density functional calculations for light molecules using a cusp factor to mitigate the Coulomb potential
- 17 Downloads
Finite element calculations have been performed in Cartesian coordinates using the density functional approach for a number of small molecules. In order to aid convergence of the orbitals and total energies a suitable cusp factor was employed, such that the resulting effective potential is non-singular at all nuclei. The resulting total energies and densities were compared with those obtained using the Gaussian basis set package NWChem [M. Valiev et al., Comput. Phys. Commun. 181, 1477 (2010)] and excellent agreement was found.
- 7.P. Blaha, K. Schwarz, G.K.H Madsen, D. Vasnicka, J. Luitz, WIEN2k, An Augmented Plane Wave + Local Orbitals Program for Calculating Crystal Properties (Technical University Vienna, Austria, 2001) Google Scholar
- 10.S. Ghosh, P. Suryanarayana, Comput. Phys. Commun. 212, 03 (2016) Google Scholar
- 15.M.S. Alnæs, J. Blechta, J. Hake, A. Johansson, B. Kehlet, A. Logg, C. Richardson, J. Ring, M.E. Rognes, G.N. Wells, The FEniCS project version 1.5, in Archive of Numerical Software (2015), Vol. 3 Google Scholar
- 18.G. Strang, G.J. Fix, An Analysis of the Finite Element Method, Prentice-Hall series in automatic computation (Prentice-Hall, Upper Saddle River, New Jersey, USA, 1973) Google Scholar