Partner: J.E. Román

Universitat Politècnica de València (ES)

Recent publications
1.Young T.D., Romero E., Román J.E., Parallel finite element density functional computations exploiting grid refinement and subspace recycling, COMPUTER PHYSICS COMMUNICATIONS, ISSN: 0010-4655, DOI: 10.1016/j.cpc.2012.08.011, Vol.184, pp.66-72, 2013
Abstract:

In this communication computational methods that facilitate finite element analysis of density functional computations are developed. They are: (i) hh–adaptive grid refinement techniques that reduce the total number of degrees of freedom in the real space grid while improving on the approximate resolution of the wanted solution; and (ii) subspace recycling of the approximate solution in self-consistent cycles with the aim of improving the performance of the generalized eigenproblem solver. These techniques are shown to give a convincing speed-up in the computation process by alleviating the overhead normally associated with computing systems with many degrees-of-freedom.

Keywords:

Density functional theory, Finite element discretization, Grid refinement, Large-scale eigenvalue problem, Message-passing parallelization

Affiliations:
Young T.D.-IPPT PAN
Romero E.-Universitat Politècnica de València (ES)
Román J.E.-Universitat Politècnica de València (ES)