The interdisciplinary NSF program "Designing Materials to Revolutionize and Engineer our Future" (DMREF) is the primary program by which NSF participates in the national "Materials Genome Initiative". This minisymposium will feature presentations by researchers who have been Principal Investigators or Co-Principal Investigators on DMREF grants that received primary funding or co-funding from the NSF Division of Mathematical Sciences. Speakers will address their DMREF-related research activities and experiences, how they dealt with program requirements, and future opportunities and challenges they see. A final session will provide an overview of the DMREF program and a question-and-answer period with NSF Program Officers.
MS28 NSF-SIAM Minisymposium on the NSF DMREF Program - Part I of II
MS37 NSF-SIAM Minisymposium on the NSF DMREF Program - Part II of II
This minitutorial explains some basic mathematical aspects of the derivation of numerical methods in computational chemistry based on the level of theory of quantum mechanics. The lecture is typically addressed to PhD-students and Post-docs or, in general, to researchers that aim to gain mathematical insight in the derivation and mathematical foundation of those methods. We will quickly recapitulate the derivation of the electronic Schrödinger equation and provide an introduction to the Hartree-Fock model stressing the mathematical structure. We then present the current discretization strategies of the Hatree-Fock model and, subject to the remaining time, we will further elaborate on the mathematical foundation of the density functional theory. This minitutorial is based on a lecture series available at which also provides complementary information.
MT1 Minitutorial on Mathematical Aspects of Computational Quantum Chemistry - Part I of II
MT2 Minitutorial on Mathematical Aspects of Computational Quantum Chemistry - Part II of II