Quantum Espresso

QUANTUM ESPRESSO: a modular and open-source software project for quantum simulations of materials. QUANTUM ESPRESSO is an integrated suite of computer codes for electronic-structure calculations and materials modeling, based on density-functional theory, plane waves, and pseudopotentials (norm-conserving, ultrasoft, and projector-augmented wave). The acronym ESPRESSO stands for opEn Source Package for Research in Electronic Structure, Simulation, and Optimization. It is freely available to researchers around the world under the terms of the GNU General Public License. QUANTUM ESPRESSO builds upon newly-restructured electronic-structure codes that have been developed and tested by some of the original authors of novel electronic-structure algorithms and applied in the last twenty years by some of the leading materials modeling groups worldwide. Innovation and efficiency are still its main focus, with special attention paid to massively parallel architectures, and a great effort being devoted to user friendliness. QUANTUM ESPRESSO is evolving towards a distribution of independent and interoperable codes in the spirit of an open-source project, where researchers active in the field of electronic-structure calculations are encouraged to participate in the project by contributing their own codes or by implementing their own ideas into existing codes. (Source: http://www.psc.edu/)

References in zbMATH (referenced in 16 articles )

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  1. Bai, ZhaoJun; Li, RenCang; Lin, WenWei: Linear response eigenvalue problem solved by extended locally optimal preconditioned conjugate gradient methods (2016)
  2. Bock, Nicolas; Challacombe, Matt; Kalé, Laxmikant V.: Solvers for $\mathcalO(N)$ electronic structure in the strong scaling limit (2016)
  3. Teng, Zhongming; Zhou, Yunkai; Li, Ren-Cang: A block Chebyshev-Davidson method for linear response eigenvalue problems (2016)
  4. Banerjee, Amartya S.; Elliott, Ryan S.; James, Richard D.: A spectral scheme for Kohn-Sham density functional theory of clusters (2015)
  5. Liu, Fang; Lin, Lin; Vigil-Fowler, Derek; Lischner, Johannes; Kemper, Alexander F.; Sharifzadeh, Sahar; da Jornada, Felipe H.; Deslippe, Jack; Yang, Chao; Neaton, Jeffrey B.; Louie, Steven G.: Numerical integration for ab initio many-electron self energy calculations within the GW approximation (2015)
  6. Vecharynski, Eugene; Yang, Chao; Pask, John E.: A projected preconditioned conjugate gradient algorithm for computing many extreme eigenpairs of a Hermitian matrix (2015)
  7. Li, Wu; Carrete, Jesús; A.Katcho, Nebil; Mingo, Natalio: ShengBTE: a solver of the Boltzmann transport equation for phonons (2014)
  8. Lin, Lin; Shao, Sihong; E, Weinan: Efficient iterative method for solving the Dirac-Kohn-Sham density functional theory (2013)
  9. Lin, Lin; Yang, Chao: Elliptic preconditioner for accelerating the self-consistent field iteration in Kohn-Sham density functional theory (2013)
  10. Prodan, Emil: Quantum transport in disordered systems under magnetic fields: a study based on operator algebras (2013)
  11. Lonie, David C.; Zurek, Eva: XtalOpt: an open-source evolutionary algorithm for crystal structure prediction (2011)
  12. Malcıoğlu, Osman Barış; Gebauer, Ralph; Rocca, Dario; Baroni, Stefano: turboTDDFT -- a code for the simulation of molecular spectra using the Liouville-Lanczos approach to time-dependent density-functional perturbation theory (2011)
  13. Otero-de-la-Roza, A.; Abbasi-Pérez, David; Luaña, Víctor: Gibbs2: A new version of the quasiharmonic model code. II. Models for solid-state thermodynamics, features and implementation (2011)
  14. Otero-De-La-Roza, A.; Luaña, Víctor: Gibbs2: A new version of the quasi-harmonic model code. I. Robust treatment of the static data (2011)
  15. Noffsinger, Jesse; Giustino, Feliciano; Malone, Brad D.; Park, Cheol-Hwan; Louie, Steven G.; Cohen, Marvin L.: EPW: a program for calculating the electron-phonon coupling using maximally localized Wannier functions (2010)
  16. Torrent, Marc; Holzwarth, N.A.W.; Jollet, François; Harris, David; Lepley, Nicholas; Xu, Xiao: Electronic structure packages: two implementations of the projector augmented wave (PAW) formalism (2010)