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electronic structure

Harley T. Johnson's picture

Postdoc positions in computational science at UIUC

Two postdoc positions in computational science are available at UIUC in the research group of Prof. Harley T. Johnson in the Department of Mechanical Science and Engineering and the Materials Research Lab.  

Vikram Gavini's picture

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

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).

N. Sukumar's picture

Minisymposium on Electronic-Structure Methods at USNCCM12

Dear Colleagues:

We would like to invite you to submit a contribution to a minisymposium that we are organizing on Emerging Methods for Large-Scale Quantum-Mechanical Materials Calculations at the 12th US National Congress on Computational Mechanics, to be held July 22-25, 2013 in Raleigh, NC. This minisymposium aims to bring together leading researchers in this emerging area to discuss and exchange ideas on new methods developments for density-functional calculations, mathematical analysis, and applications of ab initio methods in electronic-structure calculations.

Dibakar Datta's picture

Postdoctoral Research Associate at Shenoy Research Group at University of Pennsylvania

 A postdoctoral position with primary focus on first principles modeling is available immediately at Shenoy Research Group at UPenn. We are looking for a strongly motivated candidate to work on modeling the performance characteristics
of nanomaterials for energy storage. The ideal candidate will have a background
in materials science/computational physics/quantum chemistry with expertise in density functional theory

N. Sukumar's picture

Journal Club Theme of February 2009: Finite Element Methods in Quantum Mechanics

Choose a channel featured in the header of iMechanica: 

Welcome to the February 2009 issue. In this issue, we will discuss the use of finite elements (FEs) in quantum mechanics, with specific focus on the quantum-mechanical problem that arises in crystalline solids. We will consider the electronic structure theory based on the Kohn-Sham equations of density functional theory (KS-DFT): in real-space, Schrödinger and Poisson equations are solved in a parallelepiped unit cell with Bloch-periodic and periodic boundary conditions, respectively.

N. Sukumar's picture

Postdoctoral Position at UC Davis in Computational Materials Science

Update: The position has been filled; thanks to all who responded.

A post-doctoral position is immediately available at UC Davis. The individual will work on a joint project led by myself and John Pask at LLNL on the development and application of a new finite-element based approach for large-scale quantum mechanical materials calculations.

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