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

Date: August 11
Time: 16:00--18:00
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.

Recent developments of adaptive local basis functions for electronic structure calculations
Lin, Lin (Univ. of California at Berkeley)

Relativistic Wave Functions: Basic Structures, Coalescence Conditions and Explicit Representation
Shao, Sihong (Peking Univ.)

Hierarchical tensors and tensor networks for many particle quantum systems
Schneider, Reinhold (Inst. for Mathematics)

A Parallel Orbital-Updating Approach for Electronic Structure Calculations
Xiaoying, Dai (Acad. of Mathematics & Sys. Sci., Chinese Acad. of Sci.))


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