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density functional theory

Nuwan Dewapriya's picture

Shock response of polymers

Our latest article “Quantum and classical molecular dynamics simulations of shocked polyurea and polyurethane” is available freely for 50 days from this URL:



Phanish Suryanarayana's picture

Bending moduli for forty-four select atomic monolayers from first principles

We calculate bending moduli along the principal directions for forty-four select atomic monolayers using ab initio density functional theory (DFT). Specifically, considering representative materials from each of Groups IV, III–V, V monolayers, Group IV monochalcogenides, transition metal trichalcogenides, transition metal dichalcogenides and Group III monochalcogenides, we utilize the recently developed Cyclic DFT method to calculate the bending moduli in the practically relevant but previously intractable low-curvature limit.

mohsenzaeem's picture

Generalized stacking fault energies, ductilities, and twinnabilities of CoCrFeNi-based face-centered cubic high entropy alloys

Effects of Cu, Mn, Al, Ti, Mo on generalized stacking fault energies, Rice-criterion ductilities, and twinabilities of CoCrFeNi-based face-centered cubic high entropy alloys were investigated using density functional theory calculations. The calculated barrier energies and twinnabilities revealed that the addition of Ti or Mo increased the tendency of dislocation glide and deformation twinning, while addition of Mn, Cu and relatively high amount of Al facilitated dislocation gliding and martensitic transformation. Low amount of Al resulted in only dislocation gliding.

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.

Postdoc positions in Computational Chemistry/Computational Materials

Two postdoctoral positions in Computational Chemistry/Materials are to be filled in the group of Peter Kroll in the Department of Chemistry and Biochemistry at UT Arlington, Arlington, TX. The position is available immedeately and should be filled until January 2013. 

One project focuses on boron nitride and addresses the conversion from an amorphous pre-ceramic state to cubic boron nitride. The second project is on oxidation mechanisms and kinetics of high-temperature ceramics, with a goal to bridge between atomistic computations and kinetic simulations.

New International Master Program in Computational Materials Science


I am writing to inform you about a new master in Computational Materials Science offered at TU Bergakademie Freiberg, Germany. It is an international master program, and all the lectures will be given in English.

To enhance multidisciplinary research, the program is open to students from different background, mechanical engineering, solid state physics and materials science.


Postdoctoral Research Associate at the University of Massachusetts Amherst

Choose a channel featured in the header of iMechanica: 

A postdoctoral position is available starting immediately in the area
of mechanics and electronic structure of graphene. The ideal candidate
will have a background in materials science/computational
physics/quantum chemistry with specific expertise in density functional
theory and atomistic simulations. The initial appointment will be for a
period of two years, renewable annually contingent upon satisfactory


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