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ab-initio calculations

Higher-order adaptive finite-element methods for Kohn-Sham density functional theory

Submitted by Vikram Gavini on
research
finite elements
electronic structure
density functional theory
ab-initio calculations
real space

Dear Colleagues,

I wish to share with you our recent article on "Higher-order adaptive finite-element method for Kohn-Sham density functional theory", which will soon appear in the Journal of Computational Physics. Below is the abstract and attached is a preprint of the article.

P. Motamarri, N.R. Nowak, K. Leiter, J. Knap, V. Gavini, Higher-order adaptive finite-element methods for Kohn-Sham density functional theory, J. Comp. Phys. 253, 308-343 (2013).

PhD and Post-doctoral Associate Positions Available at Rice University

Submitted by Rouzbeh1 on
job
molecular dynamics
Multi-scale modeling
atomistic modeling
Molecular Modeling
ab-initio calculations
Monte-Carlo simulations

Ph.D and postdoctoral associate positions are available at Rice University in the broad area of atomistic, molecular and multiscale modeling of cement-based materials. The projects include carrying out bottom-up atomistic and microtexture predictive simulations. Computational techniques will be integrated to approaches from statistical mechanics and physical chemistry to provide quantitative predictions of properties of cementitious materials across different time- and length-scales. The research will be carried out at Rice University’s Laboratory for Multiscale
Materials Modeling.

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