Software Development for Materials Computations

Software development is an inseparable part of this work. At the foundation of our research are efficient and reliable first principles methods for computations of static and dynamic properties of materials. Our work will concentrate in two areas: a) improve the computational efficiency of one public domain method, PWscf, by improving the scalability of portable parallel 3DFFTs and of the sparse linear systems solver, that appears in the solution of the Schroedinger equation of the electrons; b) combining first principles methodologies with other methods for materials computations such molecular dynamics, Monte Carlo, electrical and thermal conductivity.

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