MS-Th-D-50
Mathematical and Numerical Aspects of Electronic Structure Theory - Part II of V
For Part I, see MS-Th-BC-50
For Part III, see MS-Th-E-50
For Part IV, see MS-Fr-D-50
For Part V, see MS-Fr-E-50
Date: August 13
Time: 13:30--15:30
Room: 207
(Note: Click title to show the abstract.)
Organizer:
Lin, Lin (Univ. of California at Berkeley)
Lu, Jianfeng (Duke Univ.)
Abstract: Electronic structure theory and first principle calculations are among the most challenging and computationally demanding science and engineering problems. This minisymposium aims at presenting and discussing new developments of mathematical analysis, and numerical methods for achieving ever higher level of accuracy and efficiency in electronic structure theory. This includes ground state and excited state density functional theory calculations, wavefunction methods, together with some of their applications in computational materials science and quantum chemistry. We propose to bring together experts on electronic structure theory, which include not only mathematicians, but also physicists working actively in the field.
MS-Th-D-50-1
13:30--14:00
Compressed representation of Kohn-Sham orbitals via selected columns of the density matrix
Damle, Anil (Stanford Univ.)
Lin, Lin (Univ. of California at Berkeley)
YING, LEXING (Stanford Univ.)
MS-Th-D-50-2
14:00--14:30
Error estimates of some numerical atomic orbitals in molecular simulations
Chen, Huajie (Univ. of Warwick)
MS-Th-D-50-3
14:30--15:00
Linear scaling Discontinous Galerkin Methods for Density Functional Theory with Local Orbital Enriched Finite Element Basis
Lu, Tiao (Peking Univ.)
Cai, Wei (Univ. of North Carolina at Charlotte)
Footnote: 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 |