ZIB

Hits per page

hit 1 - 1 | 1 hit

Select All Export

Electronic Resource

Efficient pseudospectral methods for density functional calculations (2000)

Murphy, R. B. ; Cao, Y. ; Beachy, M. D. ; [et al.]

College Park, Md. : American Institute of Physics (AIP)

The Journal of Chemical Physics 112 (2000), S. 10131-10141

add to mindlist on the mindlist

Details

ISSN: 1089-7690

Source: AIP Digital Archive

Topics: Physics , Chemistry and Pharmacology

Notes: Novel improvements of the pseudospectral method for assembling the Coulomb operator are discussed. These improvements consist of a fast atom centered multipole method and a variation of the Head–Gordan J-engine analytic integral evaluation. The details of the methodology are discussed and performance evaluations presented for larger molecules within the context of DFT energy and gradient calculations. © 2000 American Institute of Physics.

Type of Medium: Electronic Resource

URL: http://dx.doi.org/10.1063/1.481704

Library	Location	Call Number	Volume/Issue/Year	Availability

Others were also interested in ...

Paper (German National Licenses)

Fulltext

hit 1 - 1 | 1 hit