Quantum Chemistry Methods for Materials Science
CECAM-HQ-EPFL, Lausanne, Switzerland
Density-functional theory (DFT) [1,2] has been the method of choice for electronic-structure calculations in materials science over many decades. However, certain well-documented failures such as unsatisfactory prediction of atomization energies and underestimation of weak interactions and reaction barriers, limit the predictive power of current density functional approximations, including (semi-)local and hybrid functionals in materials science [3,4].
The desire for general-purpose electronic-structure methods with high accuracy is pressing, especially in materials science. Together with the rapid growth of computational capacity, this has drawn attention to the sophisticated quantum-chemistry methodologies rooted in wavefunction theory (WFT). WFT offers a systematic hierarchy to approach the exact solution of the many-electron Schrödinger equation. The Møller-Plesset perturbation theory and the coupled-cluster approach are two popular choices in quantum chemistry. In contrast to DFT, these WFT-based quantum-chemistry methods go beyond the single-electron mean-field model and take the correlation effects into account in an explicit many-body picture. The improvable accuracy together with potentially richer electronic-structure information and the ability to study electronically excited states via the equation of motion (EOM) formalism make them very promising in materials science. The implementation of popular quantum-chemistry methods to condensed matter systems, including the second-order MøllerPlesset perturbation method (MP2) and (EOM) coupled-cluster approaches, has been done in several mainstream computational platforms [5,6,7,8,9,10]. Their applications to study properties in solids and surfaces have been presented by the world's leading researchers and their groups [11,12,13,14,15,16]. More recently, an increasing number of applications using EOM type methods have focused on the prediction of electronic band structures and optical excitation energies in solids [10,16,17,18].
However, there is still a long way to go before making quantum-chemistry methods practical for solids. Compared to popular density functionals, the quantum-chemistry methods are often much more expensive, and encounter more difficulties when converging results with respect to all computational parameters involved such as the size of the simulation cell and basis set [9,13,14,17]. In this context, the central goal of the workshop is to discuss the state of the art and challenges of using quantum chemistry methods in materials science, to share the recent progresses in quantum chemistry, and to deepen the coalescence of two communities: molecular quantum-chemistry and solid state physics.
In addition to the theoretical topics described above, this workshop will focus on the computer implementation of massive parallel algorithms to perform quantum chemical calculations on modern supercomputers. The evolution of computer architecture towards larger multicore machines partly equipped with GPUs makes it necessary to adapt existing simulation software and employ libraries tailored to run ab initio calculations efficiently on modern hardware [20,21,22,23,24,25]. This workshop will bring together some of the world's leading experts in the development of massively parallel algorithms for quantum chemistry calculations to foster cooperation and catalyze scientific software innovation.
Andreas Grüneis (TU Wien) - Organiser
Matthias Scheffler (Fritz-Haber-Institut der Max-Planck-Gesellschaft) - Organiser