Session 8
Session 8
8.1 Break Out session: HPC Linear Algebra in Materials Science
Char: Takahito Nakajima (RIKEN)
Speakers:
William Dawson (RIKEN) ”Large scale matrix polynomial computation for linear scaling quantum chemistry”
Edoardo Di Napoli (JSC) ”High-Performance generation of Hamiltonian and overlap matrices in DFT methods based on linearized and augmented plane waves”
Eric Mikida (UICU) ”The OpenAtom project and high performance GW software for excited-state computations” Hiroshi Ueda (RIKEN) ”Wavefunction predictions based on tensor network algorithms in quantum spin systems”
An atomic- and molecular-level understanding of the origin of properties and the mechanism of chemical reactions in materials will provide insight for developing new materials. Although a number of diverse experimental methods have been developed, it still remains difficult to investigate the mechanism of the chemical reaction and the origin of the functionality of complicated molecules and materials in details. Therefore, computational simulations that can predict the properties and functions of materials at the atomic and molecular levels is keenly awaited as a replace- ment for experiment. The scope of this session will cover novel computational approaches to quantum chemistry and condensed matter physics and their applications to molecules and materials, particularly on the topics:
1)New theoretical development with interface between chemistry and physics
2)Novel development of program and algorithm for high performance computing
3)Their material applications to solve grand challenges, for example,
alternative energy resources with solar cells and artificial photosynthesis, and so on.