International Workshop on Computational Physics and Materials Science: Total Energy and Force Methods
We propose, in particular, to hold symposia addressing:
• Theoretical and methodological electronic-structure aspects: Strong electronic correlations, weak interactions (hydrogen bond or van der Waals), electronic excited states, magnetism, electron transfer and non-equilibrium processes, etc.
• Numerical algorithms and methods for merging different approaches and for bridging time and length scales.
The most novel theory and algorithmic developments on these topics will be discussed by the invited speakers in the context of scientific and technological applications to real systems. To this end, we will organize sessions (distributed over three days) that will elaborate on the following subjects:
1) Novel functionals: We propose to cover recent advances as regards approximations to the exchange and correlation description in (TD)DFT as well as alternative functional formulations. We plan to solicit contributions on topics such as range-separated functionals, discontinuities in the xc-kernel, dispersion corrected functionals as well as approaches to the treatment of strong correlations and superconductivity.
2) Many-body approaches: GW, DMFT, quantum Monte Carlo. These methods represent the core subject of the three Psi-k working groups on correlated electron systems. We intend to extensively cover current developments in these methodologies for the description of static properties and dynamical response functions in both weakly and strongly correlated materials
3) Modeling: The rational construction of models describing the electronic structure of real materials is crucial for understanding materials properties and for designing new materials. We plan to cover the wide range of these techniques, ranging from Wannier-based approaches via retarded Coulomb interactions and cluster approaches to the multiplet structure in solids to models of molecular magnetism.
4) Photovoltaics and photocatalysts: Describing light-induced processes inherently requires going beyond available approximations in electronic structure methods. We plan to solicit contributions addressing relevant aspects such as: Electronic structure of excited states (TDDFT and more); Non-adiabatic dynamics creating electron/hole pairs; charge transport and trapping; Molecular adsorption; Charge transfer; Non-thermal reaction mechanisms. For photoactive structures, we will consider defects and doping; interface morphology, dynamics of formation and growth; phonon absorption process.
5) Multifunctional materials: The design of new materials with (multiple) desirable functionalities is an important theoretical challenge, where methodological developments (initiated by the Berry-phase approach for ferroelectric polarization) can play an essential role. Ferroelectrics, multiferroics and spintronic, and orbitally-ordered materials pose challenges for theoretical and methodological developments, and present outstanding opportunities for the design of novel technologically relevant materials.
6) Multiscale Modeling: Large systems like molecules at surfaces or biological systems are difficult to accurately describe using a uniform approach. We plan to focus on issues arising from modeling complex catalysts such as the difficulty of identifying rare events; accessing the entropic contributions and free energies, thermodynamic stability and activation barriers in chemical reactions; limits of current functionals in addressing basic properties of important catalysts (e.g. transition-metal or lanthanide oxides) or of their interaction with the reactands (vdW, issues in electron localization); accurate description of energetics of bond-breaking/making.
7) Approaches for electrons out of equilibrium: dynamics and transport. There is growing interest in non-adiabatic processes such as ultrafast excitations, transport in nanoscale systems, transfer of energy between electrons and ions. The issues are most difficult for strongly interacting systems and understanding requires methods that probe the nuclear and the electronic structure under non-equilibrium conditions. We will focus upon recent developments in theoretical methods including electron-phonon coupling, time-dependent DFT (and current DFT), and non-equilibrium Green's function techniques.
Erik Koch (Jülich Supercomputer Centre) - Organiser
Scandolo Sandro (ICTP Trieste) - Organiser
Steven G. Louie (University of California at Berkeley) - Organiser