Wednesday, May 24

Advanced Applications of Density Functional Theory in Materials Science

10:00 AM-12:00 PM
Room: Liberty A

The speakers in this minisymposium will focus on the latest developments in ab initio methods and algorithms and advanced applications of Density Functional Theory (DFT). The relevance of this approach to realistic systems is illustrated by the fact that one can study up to thousands of atoms from first principles, obtaining unique information about wide range of physical properties and about structure-property relationships. Recent advances in this field are largely due to the development of new computational methods that have better scaling with the number of atoms than the conventional DFT applications. The development of highly parallelizable algorithms also played an important role in extending the range of accessible systems from tens and hundreds to thousands of atoms, which allows one to study complex defects (dislocations, grain boundaries, etc.), biological systems, etc. Another important aspect of the recent DFT developments is that the medium sized systems can now be routinely studied from first principles on a workstation or even on a PC. It is of critical importance for such applications to be able to link the results of the DFT calculations to observable physical properties: mechanical, electrical, optical properties, etc. The ability to study phase stability of materials from first principles is one of the cornerstones of computational materials science.

Organizer: Victor Milman
Molecular Simulations Inc, Cambridge, United Kingdom
10:00-10:25 New Frontiers in Ab Initio Computations in Materials Science: Transport in Nanostructures and Time-Dependent Nonlinear Response
Sokrates T. Pantelides, Vanderbilt University, USA
10:30-10:55 Multigrid Methods in Ab Initio Simulations of Materials
Jerry Bernholc, North Carolina State University, USA
11:00-11:25 Lattice Instabilities in Ferroelectrics and Magnetic Martensites From First
Karin M. Rabe, Yale University, USA
11:30-11:55 New Algebraic Formulation of Ab Initio Calculation
Tomas Arias, Cornell University, USA

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