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QUANTUM ESPRESSO: a modular and open-source software project for quantum simulations of materials.
Giannozzi P, Baroni S, Bonini N, Calandra M, Car R, Cavazzoni C, Ceresoli D, Chiarotti GL, Cococcioni M, Dabo I, Dal Corso A, de Gironcoli S, Fabris S, Fratesi G, Gebauer R, Gerstmann U, Gougoussis C, Kokalj A, Lazzeri M, Martin-Samos L, Marzari N, Mauri F, Mazzarello R, Paolini S, Pasquarello A, Paulatto L, Sbraccia C, Scandolo S, Sclauzero G, Seitsonen AP, Smogunov A, Umari P, Wentzcovitch RM. Giannozzi P, et al. Among authors: gebauer r. J Phys Condens Matter. 2009 Sep 30;21(39):395502. doi: 10.1088/0953-8984/21/39/395502. Epub 2009 Sep 1. J Phys Condens Matter. 2009. PMID: 21832390
Advanced capabilities for materials modelling with Quantum ESPRESSO.
Giannozzi P, Andreussi O, Brumme T, Bunau O, Buongiorno Nardelli M, Calandra M, Car R, Cavazzoni C, Ceresoli D, Cococcioni M, Colonna N, Carnimeo I, Dal Corso A, de Gironcoli S, Delugas P, DiStasio RA Jr, Ferretti A, Floris A, Fratesi G, Fugallo G, Gebauer R, Gerstmann U, Giustino F, Gorni T, Jia J, Kawamura M, Ko HY, Kokalj A, Küçükbenli E, Lazzeri M, Marsili M, Marzari N, Mauri F, Nguyen NL, Nguyen HV, Otero-de-la-Roza A, Paulatto L, Poncé S, Rocca D, Sabatini R, Santra B, Schlipf M, Seitsonen AP, Smogunov A, Timrov I, Thonhauser T, Umari P, Vast N, Wu X, Baroni S. Giannozzi P, et al. Among authors: gebauer r. J Phys Condens Matter. 2017 Nov 22;29(46):465901. doi: 10.1088/1361-648X/aa8f79. Epub 2017 Oct 24. J Phys Condens Matter. 2017. PMID: 29064822 Free article.
Harnessing molecular excited states with Lanczos chains.
Baroni S, Gebauer R, Bariş Malcioğlu O, Saad Y, Umari P, Xian J. Baroni S, et al. Among authors: gebauer r. J Phys Condens Matter. 2010 Feb 24;22(7):074204. doi: 10.1088/0953-8984/22/7/074204. Epub 2010 Feb 3. J Phys Condens Matter. 2010. PMID: 21386382
Current in open quantum systems.
Gebauer R, Car R. Gebauer R, et al. Phys Rev Lett. 2004 Oct 15;93(16):160404. doi: 10.1103/PhysRevLett.93.160404. Epub 2004 Oct 13. Phys Rev Lett. 2004. PMID: 15524960
A well-scaling natural orbital theory.
Gebauer R, Cohen MH, Car R. Gebauer R, et al. Proc Natl Acad Sci U S A. 2016 Nov 15;113(46):12913-12918. doi: 10.1073/pnas.1615729113. Epub 2016 Nov 1. Proc Natl Acad Sci U S A. 2016. PMID: 27803328 Free PMC article.
Quantum collision current in electronic circuits.
Gebauer R, Piccinin S, Car R. Gebauer R, et al. Chemphyschem. 2005 Sep 5;6(9):1727-30. doi: 10.1002/cphc.200400642. Chemphyschem. 2005. PMID: 16144008 No abstract available.
188 results