Skip to Main content Skip to Navigation
Book sections

Ab-Initio Calculations

Résumé : Due to the difficulties found in the direct solution of the Schrödinger equation, different simplified approaches were proposed and are nowadays widely used. Among them, those most usually employed are the Hartree–Fock and the Density Functional Theory, which we revisit in the present chapter. The former makes use of nonstandard numerical approximations in order to calculate the wavefunction while circumventing the curse of dimensionality, whereas the latter involves the electronic density that is now defined in three dimensions but requires deeper analyses to retain the most relevant features present in the wavefunction description in a coarse 3D model.
Document type :
Book sections
Complete list of metadatas

https://hal.archives-ouvertes.fr/hal-02734294
Contributor : Compte de Service Administrateur Ensam <>
Submitted on : Wednesday, September 9, 2020 - 10:23:02 AM
Last modification on : Friday, September 11, 2020 - 3:20:44 AM

File

PIMM_bookChapter_2018_CHINESTA...
Files produced by the author(s)

Identifiers

Citation

Francisco Chinesta, Emmanuelle Abisset-Chavanne. Ab-Initio Calculations. A Journey Around the Different Scales Involved in the Description of Matter and Complex Systems: A Brief Overview with Special Emphasis on Kinetic Theory Approaches, Springer, pp.29-39, 2018, ⟨10.1007/978-3-319-70001-4_2⟩. ⟨hal-02734294⟩

Share

Metrics

Record views

17

Files downloads

37