Linear-scaling time-dependent density functional theory

Details Linear-scaling time-dependent density functional theory Linear-scaling time-dependent density functional theory

Apr 2003

adsabs.harvard.edu/cgi-bin/nph-data_query?bibcode=2003aps..apr.d1015y&link_type=abstract

American Physical Society, April Meeting, 2003, April 5-8, 2003 Philadelphia, Pennsylvania, MEETING ID: APR03, abstract #D1.015

Statistics

Computation

Scientific paper

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.

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