DFT calculations with Quantum ESPRESSO

By Janam Jhaveri1, Ravi Pramod Kumar Vedula1, Alejandro Strachan1, Benjamin P Haley1

1. Purdue University

DFT calculations of molecules and solids

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Version 2.9.2 - published on 24 Mar 2016

doi:10.4231/D3R20RX6R cite this

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Usage

World usage

Location of all "DFT calculations with Quantum ESPRESSO" Users Since Its Posting

Simulation Users

2,470

50 54 61 71 90 103 115 127 142 187 198 211 228 243 271 294 303 330 343 357 382 398 438 463 473 481 509 524 534 546 567 582 602 668 766 796 845 854 862 882 928 948 978 1,008 1,068 1,099 1,130 1,153 1,189 1,206 1,281 1,306 1,387 1,407 1,428 1,578 1,700 1,746 1,767 1,819 1,843 1,863 1,990 2,051 2,113 2,134 2,175 2,213 2,319 2,382 2,408 2,448 2,470

Users By Organization Type
Type Users
Unidentified 1,215 (49.17%)
Educational - University 1,145 (46.34%)
Industry 48 (1.94%)
National Lab 32 (1.3%)
Government Agency 16 (0.65%)
Unemployed 8 (0.32%)
Educational - Pre-College 4 (0.16%)
Military 3 (0.12%)
Users by Country of Residence
Country Users
us UNITED STATES 677 (69.94%)
in INDIA 127 (13.12%)
cn CHINA 29 (3%)
bd BANGLADESH 23 (2.38%)
kr KOREA, REPUBLIC OF 21 (2.17%)
fr FRANCE 19 (1.96%)
co COLOMBIA 19 (1.96%)
br BRAZIL 18 (1.86%)
ca CANADA 18 (1.86%)
it ITALY 17 (1.76%)

Simulation Runs

56,971

557 578 609 684 805 856 930 1056 1135 1427 1514 1581 1710 1815 2124 2562 2704 3296 3418 3529 3877 4075 4365 5113 5185 5213 5336 6060 6137 6181 6395 7553 7646 8235 9683 10194 10984 11051 11050 11203 12736 13019 13572 14766 15283 16088 16750 16979 18349 18415 20325 20819 23076 23365 23547 26855 29511 31913 32421 34307 34887 35101 36980 38366 41095 41521 42446 43376 47741 54335 54691 56504 56971
Overview
Average Total
Wall Clock Time 1.31 hours 2611.11 days
CPU time 8.8 minutes 291.28 days
Interaction Time 20.36 minutes 673.78 days