Quantum Espresso swMATH ID: 6129 Software Authors: Giannozzi, P., Baroni, S., Bonini, N., Calandra, M., Car, R., Cavazzoni, C., Ceresoli, D, et al. Description: 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. Homepage: http://www.quantum-espresso.org/ Related Software: ABINIT; lobpcg.m; LAPACK; WIEN2k; Wannier90; CheFSI; VASP; Spglib; NWChem; CASTEP; SparseMatrix; Python; GAUSSIAN; ClusterES; FEAST; Qbox; BLOPEX; ScaLAPACK; Libxc; GAMESS Cited in: 43 Publications all top 5 Cited by 120 Authors 9 Lin, Lin 3 Damle, Anil 3 Yang, Chao 2 Banerjee, Amartya S. 2 Baroni, Stefano 2 E, Weinan 2 Gebauer, Ralph 2 Karasiev, Valentin V. 2 Levitt, Antoine 2 Li, Rencang 2 Lonie, David C. 2 Louie, Steven G. 2 Luaña, Víctor 2 Mehl, Michael J. 2 Otero-De-La-Roza, A. 2 Trickey, Samuel B. 2 Ying, Lexing 2 Zurek, Eva 1 A. Katcho, Nebil 1 Abbasi-Pérez, David 1 Avery, Patrick 1 Bai, Zhaojun 1 Bartolini, Andrea 1 Benini, Luca 1 Bock, Nicolas 1 Bodroški, Žarko 1 Bonfà, Pietro 1 Calderín, L. 1 Car, Roberto 1 Carrete, Jesús 1 Cavazzoni, Carlo 1 Cesarini, Daniele 1 Challacombe, Matt 1 Chechin, George M. 1 Chen, Dechao 1 Chen, Guoliang 1 Cohen, Marvin L. 1 Curtarolo, Stefano 1 da Jornada, Felipe H. 1 Deslippe, Jack 1 Dmitriev, Sergey V. 1 Elliott, Ryan S. 1 Erlandson, Lucas 1 Falls, Zackary 1 Fang, Jun 1 Gao, Bin 1 Gao, Xingyu 1 Gavini, Vikram 1 Giustino, Feliciano 1 Gomez, Geena 1 Gontier, David 1 Gossett, Eric 1 Han, Jiequn 1 Hicks, David L. 1 Holzwarth, N. A. W. 1 Hu, Guanghui 1 Hu, Jiang 1 James, Richard D. 1 Jiang, Bo 1 Jollet, François 1 Kalé, Laxmikant V. 1 Kemper, Alexander F. 1 Khan, Ameer Tamoor 1 Krasny, Robert 1 Krylova, K. A. 1 Kuang, Yang 1 Lepley, Nicholas 1 Levy, Ohad 1 Li, Ruipeng 1 Li, Shuai 1 Li, Yangming 1 Li, Yingzhou 1 Lin, Wenwei 1 Lischner, Johannes 1 Liu, Fang 1 Liu, Jinn-Liang 1 Liu, Xin 1 Lu, Jianfeng 1 Malcioğlu, Osman Bariş 1 Malone, Brad D. 1 Mingo, Natalio 1 Neaton, Jeffrey B. 1 Noffsinger, Jesse 1 Oses, Corey 1 Papaconstantopoulos, Dimitrios A. 1 Park, Cheol-Hwan 1 Pask, John Ernest 1 Prodan, Emil 1 Rocca, Dario 1 Saad, Yousef 1 Shahvaghar-Asl, S. 1 Shamp, Andrew 1 Shao, Sihong 1 Sharifzadeh, Sahar 1 Shcherbinin, S. A. 1 Shodja, Hossein M. 1 Siraj-Dine, Sami 1 Sjostrom, Travis 1 Škrbić, Srđan 1 Soboleva, E. G. ...and 20 more Authors all top 5 Cited in 18 Serials 11 Computer Physics Communications 7 Journal of Computational Physics 6 SIAM Journal on Scientific Computing 3 Multiscale Modeling & Simulation 2 ETNA. Electronic Transactions on Numerical Analysis 2 Communications in Computational Physics 1 Journal of Mathematical Physics 1 IEEE Transactions on Computers 1 Journal of Elasticity 1 Filomat 1 Advances in Computational Mathematics 1 Communications in Nonlinear Science and Numerical Simulation 1 AMRX. Applied Mathematics Research eXpress 1 Acta Numerica 1 Science China. Mathematics 1 Acta Crystallographica. Section A 1 Nanoscale Systems: Mathematical Modeling, Theory and Applications 1 Quantum Studies: Mathematics and Foundations all top 5 Cited in 15 Fields 24 Numerical analysis (65-XX) 20 Statistical mechanics, structure of matter (82-XX) 14 Quantum theory (81-XX) 7 Partial differential equations (35-XX) 6 Computer science (68-XX) 3 Linear and multilinear algebra; matrix theory (15-XX) 3 Mechanics of deformable solids (74-XX) 2 Optics, electromagnetic theory (78-XX) 2 Operations research, mathematical programming (90-XX) 1 Special functions (33-XX) 1 Functional analysis (46-XX) 1 Calculus of variations and optimal control; optimization (49-XX) 1 Mechanics of particles and systems (70-XX) 1 Biology and other natural sciences (92-XX) 1 Systems theory; control (93-XX) Citations by Year