Pretražite po imenu i prezimenu autora, mentora, urednika, prevoditelja

Napredna pretraga

Pregled bibliografske jedinice broj: 820672

Recent developments in the ABINIT software package


Gonze, X.; Jollet, F.; Abreu Araujo, F.; Adams, D.; Amadon, B.; Applencourt, T.; Audouze, C.; Beuken, J.-M.; Bieder, J.; Bokhanchuk, A. et al.
Recent developments in the ABINIT software package // Computer physics communications, 205 (2016), 106-131 doi:10.1016/j.cpc.2016.04.003 (međunarodna recenzija, članak, znanstveni)


CROSBI ID: 820672 Za ispravke kontaktirajte CROSBI podršku putem web obrasca

Naslov
Recent developments in the ABINIT software package

Autori
Gonze, X. ; Jollet, F. ; Abreu Araujo, F. ; Adams, D. ; Amadon, B. ; Applencourt, T. ; Audouze, C. ; Beuken, J.-M. ; Bieder, J. ; Bokhanchuk, A. ; Bousquet, E. ; Bruneval, F. ; Caliste, D. ; Côté, M. ; Dahm, F. ; Da Pieve, F. ; Delaveau, M. ; Di Gennaroe, M. ; Dorado, B. ; Espejo, C. ; Geneste, G. ; Genovese, L. ; Gerossier, A. ; Giantomassi, M. ; Gillet, Y. ; Hamann, D.R. ; He, L. ; Jomard, G. ; Laflamme Janssen, J. ; Le Roux, S. ; Levitt, A. ; Lherbier, 5, A. ; Liu, F. ; Lukačević, Igor ; Martin, A. ; Martins, C. ; Oliveira, M.J.T. ; Poncé, S. ; Pouillon, Y. ; Rangel, T. ; Rignanese, G.-M. ; Romero, A.H. ; Rousseau, B. ; Rubel, O. ; Shukri, A.A. ; Stankovski, M. ; Torrent, M. ; Van Settena, M.J. ; Van Troeye, B. ; Verstraete, M.J. ; Waroquiers, D. ; Wiktor, J. ; Xue, B. ; Zhou, A. ; Zwanziger, J.W.

Izvornik
Computer physics communications (0010-4655) 205 (2016); 106-131

Vrsta, podvrsta i kategorija rada
Radovi u časopisima, članak, znanstveni

Ključne riječi
First-principles calculation ; Electronic structure ; Density Functional Theory ; Many-Body Perturbation Theory

Sažetak
ABINIT is a package whose main program allows one to find the total energy, charge density, electronic structure and many other properties of systems made of electrons and nuclei, (molecules and periodic solids) within Density Functional Theory (DFT), Many-Body Perturbation Theory (GW approximation and Bethe–Salpeter equation) and Dynamical Mean Field Theory (DMFT). ABINIT also allows to optimize the geometry according to the DFT forces and stresses, to perform molecular dynamics simulations using these forces, and to generate dynamical matrices, Born effective charges and dielectric tensors. The present paper aims to describe the new capabilities of ABINIT that have been developed since 2009. It covers both physical and technical developments inside the ABINIT code, as well as developments provided within the ABINIT package. The developments are described with relevant references, input variables, tests and tutorials.

Izvorni jezik
Engleski

Znanstvena područja
Fizika



POVEZANOST RADA


Projekti:
EK-FP7-PRACE-DECI11-46 - Spin-fonon vezanje u multiferoičnim ortokromitima (SPOC-MULOR) (Lukačević, Igor, EK - PRACE DECI-11 (Tier-1) 2013) ( CroRIS)

Ustanove:
Sveučilište u Osijeku - Odjel za fiziku

Profili:

Avatar Url Igor Lukacevic (autor)

Poveznice na cjeloviti tekst rada:

doi

Citiraj ovu publikaciju:

Gonze, X.; Jollet, F.; Abreu Araujo, F.; Adams, D.; Amadon, B.; Applencourt, T.; Audouze, C.; Beuken, J.-M.; Bieder, J.; Bokhanchuk, A. et al.
Recent developments in the ABINIT software package // Computer physics communications, 205 (2016), 106-131 doi:10.1016/j.cpc.2016.04.003 (međunarodna recenzija, članak, znanstveni)
Gonze, X., Jollet, F., Abreu Araujo, F., Adams, D., Amadon, B., Applencourt, T., Audouze, C., Beuken, J., Bieder, J. & Bokhanchuk, A. (2016) Recent developments in the ABINIT software package. Computer physics communications, 205, 106-131 doi:10.1016/j.cpc.2016.04.003.
@article{article, author = {Gonze, X. and Jollet, F. and Abreu Araujo, F. and Adams, D. and Amadon, B. and Applencourt, T. and Audouze, C. and Beuken, J.-M. and Bieder, J. and Bokhanchuk, A. and Bousquet, E. and Bruneval, F. and Caliste, D. and C\^{o}t\'{e}, M. and Dahm, F. and Da Pieve, F. and Delaveau, M. and Di Gennaroe, M. and Dorado, B. and Espejo, C. and Geneste, G. and Genovese, L. and Gerossier, A. and Giantomassi, M. and Gillet, Y. and Hamann, D.R. and He, L. and Jomard, G. and Laflamme Janssen, J. and Le Roux, S. and Levitt, A. and Liu, F. and Luka\v{c}evi\'{c}, Igor and Martin, A. and Martins, C. and Oliveira, M.J.T. and Ponc\'{e}, S. and Pouillon, Y. and Rangel, T. and Rignanese, G.-M. and Romero, A.H. and Rousseau, B. and Rubel, O. and Shukri, A.A. and Stankovski, M. and Torrent, M. and Van Settena, M.J. and Van Troeye, B. and Verstraete, M.J. and Waroquiers, D. and Wiktor, J. and Xue, B. and Zhou, A. and Zwanziger, J.W.}, year = {2016}, pages = {106-131}, DOI = {10.1016/j.cpc.2016.04.003}, keywords = {First-principles calculation, Electronic structure, Density Functional Theory, Many-Body Perturbation Theory}, journal = {Computer physics communications}, doi = {10.1016/j.cpc.2016.04.003}, volume = {205}, issn = {0010-4655}, title = {Recent developments in the ABINIT software package}, keyword = {First-principles calculation, Electronic structure, Density Functional Theory, Many-Body Perturbation Theory} }
@article{article, author = {Gonze, X. and Jollet, F. and Abreu Araujo, F. and Adams, D. and Amadon, B. and Applencourt, T. and Audouze, C. and Beuken, J.-M. and Bieder, J. and Bokhanchuk, A. and Bousquet, E. and Bruneval, F. and Caliste, D. and C\^{o}t\'{e}, M. and Dahm, F. and Da Pieve, F. and Delaveau, M. and Di Gennaroe, M. and Dorado, B. and Espejo, C. and Geneste, G. and Genovese, L. and Gerossier, A. and Giantomassi, M. and Gillet, Y. and Hamann, D.R. and He, L. and Jomard, G. and Laflamme Janssen, J. and Le Roux, S. and Levitt, A. and Liu, F. and Luka\v{c}evi\'{c}, Igor and Martin, A. and Martins, C. and Oliveira, M.J.T. and Ponc\'{e}, S. and Pouillon, Y. and Rangel, T. and Rignanese, G.-M. and Romero, A.H. and Rousseau, B. and Rubel, O. and Shukri, A.A. and Stankovski, M. and Torrent, M. and Van Settena, M.J. and Van Troeye, B. and Verstraete, M.J. and Waroquiers, D. and Wiktor, J. and Xue, B. and Zhou, A. and Zwanziger, J.W.}, year = {2016}, pages = {106-131}, DOI = {10.1016/j.cpc.2016.04.003}, keywords = {First-principles calculation, Electronic structure, Density Functional Theory, Many-Body Perturbation Theory}, journal = {Computer physics communications}, doi = {10.1016/j.cpc.2016.04.003}, volume = {205}, issn = {0010-4655}, title = {Recent developments in the ABINIT software package}, keyword = {First-principles calculation, Electronic structure, Density Functional Theory, Many-Body Perturbation Theory} }

Časopis indeksira:


  • Current Contents Connect (CCC)
  • Web of Science Core Collection (WoSCC)
    • Science Citation Index Expanded (SCI-EXP)
    • SCI-EXP, SSCI i/ili A&HCI
  • Scopus


Citati:





    Contrast
    Increase Font
    Decrease Font
    Dyslexic Font