000232172 001__ 232172
000232172 005__ 20181203024843.0
000232172 0247_ $$2doi$$a10.1088/1361-648X/aa8f79
000232172 022__ $$a0953-8984
000232172 02470 $$2ISI$$a000413705400001
000232172 037__ $$aARTICLE
000232172 245__ $$aAdvanced capabilities for materials modelling with QUANTUM ESPRESSO
000232172 260__ $$bIop Publishing Ltd$$c2017$$aBristol
000232172 269__ $$a2017
000232172 300__ $$a30
000232172 336__ $$aJournal Articles
000232172 520__ $$aQUANTUM ESPRESSO is an integrated suite of open-source computer codes for quantum simulations of materials using state-of-the-art electronic-structure techniques, based on density-functional theory, density-functional perturbation theory, and many-body perturbation theory, within the plane-wave pseudopotential and projector-augmented-wave approaches. QUANTUM ESPRESSO owes its popularity to the wide variety of properties and processes it allows to simulate, to its performance on an increasingly broad array of hardware architectures, and to a community of researchers that rely on its capabilities as a core open-source development platform to implement their ideas. In this paper we describe recent extensions and improvements, covering new methodologies and property calculators, improved parallelization, code modularization, and extended interoperability both within the distribution and with external software.
000232172 6531_ $$adensity-functional theory
000232172 6531_ $$adensity-functional perturbation theory
000232172 6531_ $$amany-body perturbation theory
000232172 6531_ $$afirst-principles simulations
000232172 700__ $$uUniv Udine, Dept Math Comp Sci & Phys, Via Sci 206, I-33100 Udine, Italy$$aGiannozzi, P.
000232172 700__ $$0246481$$g218645$$uSISSA, Via Bonomea 265, I-34136 Trieste, Italy$$aAndreussi, O.
000232172 700__ $$uJozef Stefan Inst, Dept Phys & Organ Chem, Jamova 39, Ljubljana 1000, Slovenia$$aBrumme, T.
000232172 700__ $$uUniv Padua, Dipartimento Fis & Astron, Via Marzolo 8, I-35131 Padua, Italy$$aBunau, O.
000232172 700__ $$uUniv Paris Saclay, CNRS, CEA, SPEC, F-91191 Gif Sur Yvette, France$$aNardelli, M. Buongiorno
000232172 700__ $$uUPMC Univ Paris 06, Sorbonne Univ, MNHN, IRD,IMPMC,UMR CNRS 7590, 4 Pl Jussieu, F-75005 Paris, France$$aCalandra, M.
000232172 700__ $$uPrinceton Univ, Dept Chem, Princeton, NJ 08544 USA$$aCar, R.
000232172 700__ $$uCINECA, Via Magnanelli 6-3, I-40033 Bologna, Italy$$aCavazzoni, C.
000232172 700__ $$uCNR, Inst Mol Sci & Technol ISTM, I-20133 Milan, Italy$$aCeresoli, D.
000232172 700__ $$uTheory & Simulat Mat THEOS, CH-1015 Lausanne, Switzerland$$aCococcioni, M.
000232172 700__ $$uTheory & Simulat Mat THEOS, CH-1015 Lausanne, Switzerland$$aColonna, N.
000232172 700__ $$uUniv Udine, Dept Math Comp Sci & Phys, Via Sci 206, I-33100 Udine, Italy$$aCarnimeo, I.
000232172 700__ $$uSISSA, Via Bonomea 265, I-34136 Trieste, Italy$$aDal Corso, A.
000232172 700__ $$aDe Gironcoli, S.
000232172 700__ $$uSISSA, Via Bonomea 265, I-34136 Trieste, Italy$$aDelugas, P.
000232172 700__ $$aFerretti, A.
000232172 700__ $$uCNR Ist Nanosci, I-42125 Modena, Italy$$aFloris, A.
000232172 700__ $$uUniv Lincoln, Coll Sci, Sch Math & Phys, Lincoln, England$$aFratesi, G.
000232172 700__ $$uUniv Milan, Dipartimento Fis, Via Celoria 16, I-20133 Milan, Italy$$aFugallo, G.
000232172 700__ $$uEcole Polytech, Lab Solides Irradies, ETSF, F-91128 Palaiseau, France$$aGebauer, R.
000232172 700__ $$uAbdus Salam Int Ctr Theoret Phys ICTP, Str Costiera 11, I-34151 Trieste, Italy$$aGerstmann, U.
000232172 700__ $$uUniv Paderborn, Dept Phys, D-33098 Paderborn, Germany$$aGiustino, F.
000232172 700__ $$uUniv Oxford, Dept Mat, Parks Rd, Oxford OX1 3PH, England$$aGorni, T.
000232172 700__ $$uUPMC Univ Paris 06, Sorbonne Univ, MNHN, IRD,IMPMC,UMR CNRS 7590, 4 Pl Jussieu, F-75005 Paris, France$$aJia, J.
000232172 700__ $$uCornell Univ, Dept Chem & Chem Biol, Ithaca, NY 14853 USA$$aKawamura, M.
000232172 700__ $$uInst Solid State Phys, Kashiwa, Chiba, Japan$$aKo, H-Y
000232172 700__ $$uPrinceton Univ, Dept Chem, Princeton, NJ 08544 USA$$aKokalj, A.
000232172 700__ $$uJozef Stefan Inst, Dept Phys & Organ Chem, Jamova 39, Ljubljana 1000, Slovenia$$aKucukbenli, E.
000232172 700__ $$uSISSA, Via Bonomea 265, I-34136 Trieste, Italy$$aLazzeri, M.
000232172 700__ $$uUPMC Univ Paris 06, Sorbonne Univ, MNHN, IRD,IMPMC,UMR CNRS 7590, 4 Pl Jussieu, F-75005 Paris, France$$aMarsili, M.
000232172 700__ $$0246415$$g210230$$uUniv Padua, Dipartimento Fis & Astron, Via Marzolo 8, I-35131 Padua, Italy$$aMarzari, N.
000232172 700__ $$aMauri, F.
000232172 700__ $$uUniv Roma La Sapienza, Dipartimento Fis, Piazzale Aldo Moro 5, I-00185 Rome, Italy$$aNguyen, N. L.
000232172 700__ $$uTheory & Simulat Mat THEOS, CH-1015 Lausanne, Switzerland$$aNguyen, H-V
000232172 700__ $$uVietnam Acad Sci & Technol, Inst Phys, 10 Dao Tan, Hanoi, Vietnam$$aOtero-De-La-Roza, A.
000232172 700__ $$aPaulatto, L.
000232172 700__ $$uUPMC Univ Paris 06, Sorbonne Univ, MNHN, IRD,IMPMC,UMR CNRS 7590, 4 Pl Jussieu, F-75005 Paris, France$$aPonce, S.
000232172 700__ $$uUniv Oxford, Dept Mat, Parks Rd, Oxford OX1 3PH, England$$aRocca, D.
000232172 700__ $$uUniv Lorraine, CRM2, UMR 7036, F-54506 Vandoeuvre Les Nancy, France$$aSabatini, R.
000232172 700__ $$uOrionis Biosci, Newton, MA 02466 USA$$aSantra, B.
000232172 700__ $$uPrinceton Univ, Dept Chem, Princeton, NJ 08544 USA$$aSchlipf, M.
000232172 700__ $$uUniv Oxford, Dept Mat, Parks Rd, Oxford OX1 3PH, England$$aSeitsonen, A. P.
000232172 700__ $$uUniv Zurich, Inst Chim, CH-8057 Zurich, Switzerland$$aSmogunov, A.
000232172 700__ $$uUniv Paris Saclay, CNRS, CEA, SPEC, F-91191 Gif Sur Yvette, France$$aTimrov, I.
000232172 700__ $$uTheory & Simulat Mat THEOS, CH-1015 Lausanne, Switzerland$$aThonhauser, T.
000232172 700__ $$uWake Forest Univ, Dept Phys, Winston Salem, NC 27109 USA$$aUmari, P.
000232172 700__ $$uUniv Padua, Dipartimento Fis & Astron, Via Marzolo 8, I-35131 Padua, Italy$$aVast, N.
000232172 700__ $$aWu, X.$$uUniv Paris Saclay, CEA DRF IRAMIS, Ecole Polytech, Lab Solides Irradies,CNRS UMR 7642, F-91120 Palaiseau, France
000232172 700__ $$aBaroni, S.
000232172 773__ $$j29$$tJournal Of Physics-Condensed Matter$$k46$$q465901
000232172 909C0 $$xU12411$$0252461$$pTHEOS
000232172 909CO $$pSTI$$particle$$ooai:infoscience.tind.io:232172
000232172 917Z8 $$x210230
000232172 937__ $$aEPFL-ARTICLE-232172
000232172 973__ $$rREVIEWED$$sPUBLISHED$$aEPFL
000232172 980__ $$aARTICLE