|
|
| (26 intermediate revisions by 5 users not shown) |
| Line 1: |
Line 1: |
| | | #Redirect [[Time-evolution_algorithm]] |
| Description: {{TAG|ALGO}}= timeev calculates the frequency dependent dielectric matrix after the electronic ground state has been determined using the time evolution algorithm (only available in vasp.6)
| |
| ----
| |
| | |
| The timepropagation algorithm applies an short electric field puls in time, and
| |
| then follows the evolution of the dipole moments. The Green-Kubo relation
| |
| then allows to calculate the frequency dependent dielectric response function
| |
| from the time evolution of the dipole moments
| |
| | |
| | |
| VASP posses multiple other routines to calculate the frequency dependent dielectric function.
| |
| The simplest approach uses the independent particle approximation ({{TAG|LOPTICS}}=.TRUE.
| |
| Furthermore, one can use {{TAG|ALGO}} = TDHF ([[BSE calculations]] equivalent to solving the Casida equation), {{TAG|ALGO}} = GW ([[GW calculations]]).
| |
| For standard DFT, the timeevolution algorithm is
| |
| usually fastest, whereas for hybrid functionals {{TAG|ALGO}} = TDHF is
| |
| usually faster.
| |
| | |
| == Related Tags and Sections ==
| |
| {{TAG|CSHIFT}},
| |
| {{TAG|LADDER}},
| |
| {{TAG|LHARTREE}},
| |
| {{TAG|NBANDSV}},
| |
| {{TAG|NBANDSO}}
| |
| | |
| [[BSE calculations]]
| |
| | |
| == References ==
| |
| <references>
| |
| <ref name="kubo:prb:57">[http://journals.jps.jp/doi/10.1143/JPSJ.12.570
| |
| Ryogo Kubo, Statistical-Mechanical Theory of Irreversible Processes. I. General Theory and Simple Applications to Magnetic and Conduction Problems. In: Journal of the Physical Society of Japan. Band 12, Nr.6, 15. Juni 1957, S.570–586, doi:10.1143/JPSJ.12.57].</ref>
| |
| </references>
| |
| ---- | |
| [[The_VASP_Manual|Contents]]
| |
| | |
| [[Category:INCAR]][[Category:Linear response]]
| |
