Advanced Concepts in ab-initio Simulations of Materials (Psi-k2)


The project concerns the rapidly developing field of ab-initio calculations, which allow parameter free calculations of real materials at the atomic level, applicable to all condensed matter systems. Such simulations are now an indispensable part of materials science, a methodology in which Europe is now the leader worldwide. The progress over the last 20 years is largely due to the success of density-functional theory (DFT). But materials science has now developed to a point where ground-state and excitation energies and other properties must be predicted with even higher accuracy for larger and ever more complex systems, beyond the limit of present methodology. Therefore the present project aims at new concepts and ideas to bring the field forward, with more accurate, powerful and efficient methods. One part is devoted to obtain more accurate total energies and excitation energies, requiring an improved description of electronic correlations and including methods based e.g. on improved functionals, quantum chemistry methods for solids and Quantum Monte Carlo. The second, equally important part is connected with the description of larger systems and more complex materials and processes, including e.g. N-scaling and multi-scale methods. The third part considers methodology challenges arising for
specific materials, like e.g. structure optimisation methods for alloys, or Keldysh
formalism for transport on nanoscale. The proposal is a concerted effort from among members of the European Psi-k community for electronic structure calculations and represents a smaller, but very important part of the broader activities of Psi-k. The project includes a series of method-oriented workshops, some conferences including a methodology-conference and a large final dissemination conference, exchange visits and a training program with graduate schools, hands-on tutorials and summer schools. The main aim is to go beyond present state-of-the-art density functional methods and
to maintain and enhance the European lead in the ab-initio field.


ab-initio calculations, density-functional theory, materials sciences


5 years: January 2011 to January 2016