Linear-scaling time-dependent density functional theory
Abstract
A linear-scaling first principle quantum mechanical method is developed to evaluate the response of large molecular systems upon an external field. The method is based on time-dependent density-functional theory(TDDFT). Instead of solving the solution in the frequency domain, the TDDFT equation of motion (EOM) is integrated directly in the time-domain. The locality of reduced single-electron density matrix is utilized to ensure that the computational time scales linearly with system size. Numerical calculations on polyacetylene oligomers and linear alkanes are demostrated.
- Publication:
-
APS April Meeting Abstracts
- Pub Date:
- April 2003
- Bibcode:
- 2003APS..APR.D1015Y