SULJE VALIKKO

avaa valikko

Optimised Projections for the Ab Initio Simulation of Large and Strongly Correlated Systems
97,90 €
Springer
Sivumäärä: 216 sivua
Asu: Kovakantinen kirja
Painos: 2012
Julkaisuvuosi: 2011, 25.09.2011 (lisätietoa)
Kieli: Englanti
Tuotesarja: Springer Theses

Density functional theory (DFT) has become the standard workhorse for quantum mechanical simulations as it offers a good compromise between accuracy and computational cost.
However, there are many important systems for which DFT performs very poorly, most notably strongly-correlated materials, resulting in a significant recent growth in interest in 'beyond DFT'  methods. The widely used  DFT+U technique, in particular, involves the addition of explicit Coulomb repulsion terms to reproduce the physics of spatially-localised electronic subspaces.
The magnitude of these corrective terms, measured by the famous Hubbard U parameter, has received much attention but less so for the projections used to delineate these subspaces.

The dependence on the choice of these projections is studied in detail here and a method to overcome this ambiguity in DFT+U, by self-consistently determining the projections, is introduced.
The author shows how nonorthogonal representations for electronic states may be used to construct these projections and, furthermore, how DFT+U may be implemented with a linearly increasing cost with respect to system size.
The use of nonorthogonal functions in the context of electronic structure calculations is extensively discussed and clarified, with new interpretations and results, and, on this topic, this work may serve as a reference for future workers in the field.



Tuotetta lisätty
ostoskoriin kpl
Siirry koriin
LISÄÄ OSTOSKORIIN
Tilaustuote | Arvioimme, että tuote lähetetään meiltä noin 5-6 viikossa. Tilaa tuote jouluksi viimeistään 13.11.2024
Myymäläsaatavuus
Helsinki
Tapiola
Turku
Tampere
Optimised Projections for the Ab Initio Simulation of Large and Strongly Correlated Systemszoom
Näytä kaikki tuotetiedot
ISBN:
9783642232374
Sisäänkirjautuminen
Kirjaudu sisään
Rekisteröityminen
Oma tili
Omat tiedot
Omat tilaukset
Omat laskut
Lisätietoja
Asiakaspalvelu
Tietoa verkkokaupasta
Toimitusehdot
Tietosuojaseloste