Mathematics and Algorithms in Quantum Chemistry - Part III of III
For Part I, see MS-Tu-D-34
For Part II, see MS-Tu-E-34

Date: August 12
Time: 13:30--15:30
Room: 112

(Note: Click title to show the abstract.)

Melgaard, Michael (Univ. of Sussex)
Shao, Sihong (Peking Univ.)

Abstract: Ab initio models of electronic structures has had an immense impact in the physics and chemistry communities, as well as the materials science community, due to the capacity for carrying out realistic computations. The mathematical formulation and the efficient numerical simulation of such models is a notoriously difficult problem for several reasons, e.g., high dimensional configurations spaces, multi-particle interactions, multiple scales, nonlinear effects, and/or degeneracies of eigenspaces. Further developments in this area require the integration of physical modeling, mathematical analysis, and algorithm development in order to obtain reliable computational tools. The mini-symposium aims to bring together quantum chemists, applied and computational mathematicians, physicists and materials scientists all of whom are working in quantum chemistry to exchange ideas and to share their recent progress on the frontiers of theory and numerical methods as well as applications in material science. The mini-symposium will particularly focus on three topics: Time-dependent problems and excited states; Wave function methods; Relativistic effects.

Critical point theory and variational methods with applications to electronic structure models within Quantum Chemistry
Melgaard, Michael (Univ. of Sussex)

Nonadiabatic couplings within time-dependent density functional theory
Li, Zhendong (princeton Univ.)

Electron correlation in a relativistic framework
SAUE, Trond (CNRS/Laboratoire de Chimie et Physique Quantiques)

Relativistic scales for absolute nuclear magnetic shielding constant
Xiao, Yunlong (College of Chemistry & Molecular Engineering, Peking Univ.)


Code: Type-Date-Time-Room No.
Type : IL=Invited Lecture, SL=Special Lectures, MS=Minisymposia, IM=Industrial Minisymposia, CP=Contributed Papers, PP=Posters
Date: Mo=Monday, Tu=Tuesday, We=Wednesday, Th=Thursday, Fr=Friday
Time : A=8:30-9:30, B=10:00-11:00, C=11:10-12:10, BC=10:00-12:10, D=13:30-15:30, E=16:00-18:00, F=19:00-20:00, G=12:10-13:30, H=15:30-16:00
Room No.: TBA