PARSEC


PARSEC

PARSEC is a package designed to perform electronic structure calculations of solids and molecules using density functional theory (DFT). The acronym stands for Pseudopotential Algorithm for Real-Space Electronic Calculations.[1]. It solves the Kohn-Sham equations in real space, without the use of explicit basis sets.[2]

One of the strengths of this code is that it handles non-periodic boundary conditions in a natural way, without the use of super-cells, but can equally well handle periodic and partially periodic boundary conditions.[3],[4],[5]. Another key strength is that it is readily amenable to efficient massive parallelization, making it highly effective for very large systems.[6]

Its development started in early 1990s with James Chelikowsky (now at the University of Texas), Yousef Saad and collaborators at the University of Minnesota. The code is freely available under the GNU GPLv2. Currently, its public version is 1.3.6. Some of the physical/chemical properties calculated by this code are: Kohn-Sham band structure, atomic forces (including molecular dynamics capabilities), static susceptibility, magnetic dipole moment, and many additional molecular and solid state properties.

See also

References

  1. ^ L. Kronik, A. Makmal, M. Tiago, M. M. G. Alemany, X. Huang, Y. Saad, and J. R. Chelikowsky, "PARSEC - the pseudopotential algorithm for real-space electronic structure calculations: recent advances and novel applications to nanostructures", Phys. Stat. Solidi. (b) (Feature Article) 243, 1063-1079 (2006)
  2. ^ J. R. Chelikowsky, N. Troullier, and Y. Saad, "Finite difference-pseudopotential method: Electronic structure calculations without a basis", Phys. Rev. Lett. 72, 1240 (1994).
  3. ^ M. M. G. Alemany, M. Jain, L. Kronik, and J. R. Chelikowsky, "A real space pseudopotential method for computing the electronic properties of periodic systems”, Phys. Rev. B69, 075101:1-6 (2004)"
  4. ^ A. Natan, A. Benjamini, D. Naveh, L. Kronik, M. L. Tiago, S. P. Beckman, and J. R. Chelikowsky, "Real-space pseudopotential method for first principles calculations of general periodic and partially periodic systems", Phys. Rev. B 78, 075109 (2008).
  5. ^ J. Han, M.L. Tiago, T.-L. Chan, and J.R. Chelikowsky, "Real space method for the electronic structure of one-dimensional periodic systems", J. Chem. Phys. 129, 144109 (2008)
  6. ^ A. Stathopoulos, S. Öğüt, Y. Saad, J. R. Chelikowsky, and H. Kim, Comput. Sci. Eng. 2, 19 (2000).

Wikimedia Foundation. 2010.

Look at other dictionaries:

  • parsec — [ parsɛk ] n. m. • 1923; de par(allaxe) et seconde ♦ Métrol., astron. Unité de mesure de longueur (symb. pc) utilisée en astronomie, valant 3,26 années lumière. ● parsec nom masculin (de parallaxe, et seconde) Unité de distance (symbole pc)… …   Encyclopédie Universelle

  • parsec — PARSÉC, parseci, s.m. Unitate de lungime folosită în astronomie, egală cu distanţa parcursă de lumină în 3,26 ani. – Din fr. parsec. Trimis de valeriu, 03.02.2004. Sursa: DEX 98  parséc s. m., pl. parséci Trimis de siveco, 10.08.2004. Sursa:… …   Dicționar Român

  • parsec — s. m. [Astronomia] Unidade astronômica de distância equivalente à distância de uma estrela cuja paralaxe anual seria de um segundo. (O parsec equivale a 3,26 anos luz, ou seja 3,08.1013 quilômetros.)   ‣ Etimologia: inglês parsec, de par[allax] + …   Dicionário da Língua Portuguesa

  • parsec — o pársec (Del ingl. parsec, acrón. de parallax second, segundo de paralaje). m. Astr. Unidad astronómica de longitud, igual a la distancia de un cuerpo celeste desde el que se viera el semieje mayor de la órbita terrestre con un ángulo de un… …   Diccionario de la lengua española

  • pársec — parsec o pársec (Del ingl. parsec, acrón. de parallax second, segundo de paralaje). m. Astr. Unidad astronómica de longitud, igual a la distancia de un cuerpo celeste desde el que se viera el semieje mayor de la órbita terrestre con un ángulo de… …   Diccionario de la lengua española

  • parsec — par sec (p[aum]r s[e^]k), n. [From parallax second. See {parallax second} and {annual parallax}, under {parallax}.] (Astron.) A unit of length used in describing astronomical distances, equal to 3.26 light years, or 3.086 x 1013 km. Abbreviated… …   The Collaborative International Dictionary of English

  • parsec — (n.) 1913, from first elements of parallax second. It is the distance at which an object has parallax (viewed from Earth) of one second of arc, or about 3.26 light years …   Etymology dictionary

  • parsec — (izg. parsȅk) m DEFINICIJA astron. posebna jedinica za daljinu u astronomiji; udaljenost zvijezde od Sunca pri kojoj zvjezdana paralaksa iznosi 1 ; znak pc ETIMOLOGIJA krat., engl. par (allax): paralaksa + sec (ond): sekunda …   Hrvatski jezični portal

  • parsec — ► NOUN ▪ a unit of astronomical distance equal to about 3.25 light years, corresponding to the distance at which the radius of the earth s orbit subtends an angle of one second of arc. ORIGIN blend of PARALLAX(Cf. ↑parallax) and SECOND(Cf.… …   English terms dictionary

  • parsec — [pär′sek΄] n. [ PAR(ALLAX) + SEC(OND)] a unit of distance, usually used to measure the distance to a star, equal to 206,265 astronomical units (3.0857 x 1013 kilometers or 1.92 x 1013 miles or 3.2616 light years): it is the distance at which an… …   English World dictionary

  • Parsec — For other uses, see Parsec (disambiguation). 1 parsec = SI units 30.857×10^12 km 30.857×10^15 m Astronomical units 206.26× …   Wikipedia


Share the article and excerpts

Direct link
Do a right-click on the link above
and select “Copy Link”

We are using cookies for the best presentation of our site. Continuing to use this site, you agree with this.