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| Hauptseite > Publikationsdatenbank > DFT exchange: sharing perspectives on the workhorse of quantum chemistry and materials science > print |
| Hauptseite > Publikationsdatenbank > DFT exchange: sharing perspectives on the workhorse of quantum chemistry and materials science > print |
| 001 | 910402 | ||
| 005 | 20230123110701.0 | ||
| 024 | 7 | _ | |a 10.1039/D2CP02827A |2 doi |
| 024 | 7 | _ | |a 1463-9076 |2 ISSN |
| 024 | 7 | _ | |a 1463-9084 |2 ISSN |
| 024 | 7 | _ | |a 2128/33109 |2 Handle |
| 024 | 7 | _ | |a 36269074 |2 pmid |
| 024 | 7 | _ | |a WOS:000870798400001 |2 WOS |
| 037 | _ | _ | |a FZJ-2022-03791 |
| 082 | _ | _ | |a 540 |
| 100 | 1 | _ | |a Teale, Andrew M. |0 0000-0001-9617-1143 |b 0 |e Corresponding author |
| 245 | _ | _ | |a DFT exchange: sharing perspectives on the workhorse of quantum chemistry and materials science |
| 260 | _ | _ | |a Cambridge |c 2022 |b RSC Publ. |
| 336 | 7 | _ | |a article |2 DRIVER |
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| 336 | 7 | _ | |a Journal Article |b journal |m journal |0 PUB:(DE-HGF)16 |s 1671023407_6875 |2 PUB:(DE-HGF) |
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| 336 | 7 | _ | |a Journal Article |0 0 |2 EndNote |
| 520 | _ | _ | |a In this paper, the history, present status, and future of density-functional theory (DFT) is informally reviewed and discussed by 70 workers in the field, including molecular scientists, materials scientists, method developers and practitioners. The format of the paper is that of a roundtable discussion, in which the participants express and exchange views on DFT in the form of 300 individual contributions, formulated as responses to a preset list of 26 questions. Supported by a bibliography of 776 entries, the paper represents a broad snapshot of DFT, anno 2022. |
| 536 | _ | _ | |a 5211 - Topological Matter (POF4-521) |0 G:(DE-HGF)POF4-5211 |c POF4-521 |f POF IV |x 0 |
| 588 | _ | _ | |a Dataset connected to CrossRef, Journals: juser.fz-juelich.de |
| 700 | 1 | _ | |a Helgaker, Trygve |0 0000-0002-5032-8392 |b 1 |e Corresponding author |
| 700 | 1 | _ | |a Savin, Andreas |0 0000-0001-8401-8037 |b 2 |e Corresponding author |
| 700 | 1 | _ | |a Adamo, Carlo |0 0000-0002-2638-2735 |b 3 |
| 700 | 1 | _ | |a Aradi, Bálint |0 0000-0001-7182-841X |b 4 |
| 700 | 1 | _ | |a Arbuznikov, Alexei V. |0 0000-0001-6113-7121 |b 5 |
| 700 | 1 | _ | |a Ayers, Paul W. |0 0000-0003-2605-3883 |b 6 |
| 700 | 1 | _ | |a Baerends, Evert Jan |0 0000-0002-3045-4906 |b 7 |
| 700 | 1 | _ | |a Barone, Vincenzo |0 0000-0001-6420-4107 |b 8 |
| 700 | 1 | _ | |a Calaminici, Patrizia |0 0000-0001-9842-4271 |b 9 |
| 700 | 1 | _ | |a Cancès, Eric |0 0000-0002-8876-8254 |b 10 |
| 700 | 1 | _ | |a Carter, Emily A. |0 0000-0001-7330-7554 |b 11 |
| 700 | 1 | _ | |a Chattaraj, Pratim Kumar |0 0000-0002-5650-7666 |b 12 |
| 700 | 1 | _ | |a Chermette, Henry |0 0000-0002-5890-7479 |b 13 |
| 700 | 1 | _ | |a Ciofini, Ilaria |0 0000-0002-5391-4522 |b 14 |
| 700 | 1 | _ | |a Crawford, T. Daniel |0 0000-0002-7961-7016 |b 15 |
| 700 | 1 | _ | |a De Proft, Frank |0 0000-0003-4900-7513 |b 16 |
| 700 | 1 | _ | |a Dobson, John F. |0 0000-0002-7582-1378 |b 17 |
| 700 | 1 | _ | |a Draxl, Claudia |0 0000-0003-3523-6657 |b 18 |
| 700 | 1 | _ | |a Frauenheim, Thomas |b 19 |
| 700 | 1 | _ | |a Fromager, Emmanuel |0 0000-0002-1099-4913 |b 20 |
| 700 | 1 | _ | |a Fuentealba, Patricio |0 0000-0002-3138-8189 |b 21 |
| 700 | 1 | _ | |a Gagliardi, Laura |0 0000-0001-5227-1396 |b 22 |
| 700 | 1 | _ | |a Galli, Giulia |0 0000-0002-8001-5290 |b 23 |
| 700 | 1 | _ | |a Gao, Jiali |0 0000-0003-0106-7154 |b 24 |
| 700 | 1 | _ | |a Geerlings, Paul |0 0000-0003-1897-7285 |b 25 |
| 700 | 1 | _ | |a Gidopoulos, Nikitas |0 0000-0002-0084-3548 |b 26 |
| 700 | 1 | _ | |a Gill, Peter M. W. |0 0000-0003-1042-6331 |b 27 |
| 700 | 1 | _ | |a Gori-Giorgi, Paola |0 0000-0002-5952-1172 |b 28 |
| 700 | 1 | _ | |a Görling, Andreas |0 0000-0002-1831-3318 |b 29 |
| 700 | 1 | _ | |a Gould, Tim |0 0000-0002-7191-9124 |b 30 |
| 700 | 1 | _ | |a Grimme, Stefan |0 0000-0002-5844-4371 |b 31 |
| 700 | 1 | _ | |a Gritsenko, Oleg |0 0000-0001-7481-5905 |b 32 |
| 700 | 1 | _ | |a Jensen, Hans Jørgen Aagaard |0 0000-0002-8743-7381 |b 33 |
| 700 | 1 | _ | |a Johnson, Erin R. |0 0000-0002-5651-468X |b 34 |
| 700 | 1 | _ | |a Jones, Robert O. |0 P:(DE-Juel1)130741 |b 35 |
| 700 | 1 | _ | |a Kaupp, Martin |0 0000-0003-1582-2819 |b 36 |
| 700 | 1 | _ | |a Köster, Andreas M. |0 0000-0001-9279-3455 |b 37 |
| 700 | 1 | _ | |a Kronik, Leeor |0 0000-0001-6791-8658 |b 38 |
| 700 | 1 | _ | |a Krylov, Anna I. |0 0000-0001-6788-5016 |b 39 |
| 700 | 1 | _ | |a Kvaal, Simen |0 0000-0002-5118-4546 |b 40 |
| 700 | 1 | _ | |a Laestadius, Andre |0 0000-0001-7391-0396 |b 41 |
| 700 | 1 | _ | |a Levy, Mel |0 0000-0002-8151-135X |b 42 |
| 700 | 1 | _ | |a Lewin, Mathieu |0 0000-0002-1755-0207 |b 43 |
| 700 | 1 | _ | |a Liu, Shubin |0 0000-0001-9331-0427 |b 44 |
| 700 | 1 | _ | |a Loos, Pierre-François |0 0000-0003-0598-7425 |b 45 |
| 700 | 1 | _ | |a Maitra, Neepa T. |0 0000-0002-1840-8827 |b 46 |
| 700 | 1 | _ | |a Neese, Frank |0 0000-0003-4691-0547 |b 47 |
| 700 | 1 | _ | |a Perdew, John P. |0 0000-0003-4237-824X |b 48 |
| 700 | 1 | _ | |a Pernal, Katarzyna |0 0000-0003-1261-9065 |b 49 |
| 700 | 1 | _ | |a Pernot, Pascal |0 0000-0001-8586-6222 |b 50 |
| 700 | 1 | _ | |a Piecuch, Piotr |0 0000-0002-7207-1815 |b 51 |
| 700 | 1 | _ | |a Rebolini, Elisa |0 0000-0001-5709-5547 |b 52 |
| 700 | 1 | _ | |a Reining, Lucia |0 0000-0002-7411-7901 |b 53 |
| 700 | 1 | _ | |a Romaniello, Pina |0 0000-0001-8300-8320 |b 54 |
| 700 | 1 | _ | |a Ruzsinszky, Adrienn |0 0000-0002-2200-1122 |b 55 |
| 700 | 1 | _ | |a Salahub, Dennis R. |0 0000-0002-9848-3762 |b 56 |
| 700 | 1 | _ | |a Scheffler, Matthias |0 0000-0002-1280-9873 |b 57 |
| 700 | 1 | _ | |a Schwerdtfeger, Peter |0 0000-0003-4845-686X |b 58 |
| 700 | 1 | _ | |a Staroverov, Viktor N. |0 0000-0002-6828-3815 |b 59 |
| 700 | 1 | _ | |a Sun, Jianwei |0 0000-0002-2361-6823 |b 60 |
| 700 | 1 | _ | |a Tellgren, Erik |0 0000-0002-0019-4330 |b 61 |
| 700 | 1 | _ | |a Tozer, David J. |0 0000-0002-8750-2753 |b 62 |
| 700 | 1 | _ | |a Trickey, Samuel B. |0 0000-0001-9224-6304 |b 63 |
| 700 | 1 | _ | |a Ullrich, Carsten A. |0 0000-0003-0102-5894 |b 64 |
| 700 | 1 | _ | |a Vela, Alberto |0 0000-0002-2794-8622 |b 65 |
| 700 | 1 | _ | |a Vignale, Giovanni |0 0000-0003-3851-5790 |b 66 |
| 700 | 1 | _ | |a Wesolowski, Tomasz A. |0 0000-0001-5792-4616 |b 67 |
| 700 | 1 | _ | |a Xu, Xin |0 P:(DE-HGF)0 |b 68 |
| 700 | 1 | _ | |a Yang, Weitao |0 0000-0001-5576-2828 |b 69 |
| 773 | _ | _ | |a 10.1039/D2CP02827A |g p. 10.1039.D2CP02827A |0 PERI:(DE-600)1476244-4 |n 47 |p 28700-28781 |t Physical chemistry, chemical physics |v 24 |y 2022 |x 1463-9076 |
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