Results 41 to 50 of about 753,984 (343)

The Open Quantum Materials Database (OQMD): assessing the accuracy of DFT formation energies

, 2015
The Open Quantum Materials Database (OQMD) is a high-throughput database currently consisting of nearly 300,000 density functional theory (DFT) total energy calculations of compounds from the Inorganic Crystal Structure Database (ICSD) and decorations of
S. Kirklin, J. Saal, B. Meredig, A. Thompson, J. Doak, M. Aykol, S. Ruhl, C. Wolverton   +7 more
semanticscholar   +1 more source

Reliable energy level alignment at physisorbed molecule-metal interfaces from density functional theory. [PDF]

, 2015
A key quantity for molecule-metal interfaces is the energy level alignment of molecular electronic states with the metallic Fermi level. We develop and apply an efficient theoretical method, based on density functional theory (DFT) that can yield ...
Egger, David A, Kronik, Leeor, Liu, Zhen-Fei, Neaton, Jeffrey B   +3 more
core   +1 more source

Copper Corrosion Protection by 4-Hydrocoumarin Derivatives: Insight from Density Functional Theory, Ab Initio, and Monte Carlo Simulation Studies

Indonesian Journal of Chemistry, 2022
The corrosion inhibition performance of 4-hydrocoumarin derivatives has been studied using weight loss, electrochemical impedance spectroscopy, potentiodynamic polarization, and electrochemical frequency modulation techniques.
Saprizal Hadisaputra, Agus Abhi Purwoko, Saprini Hamdiani   +2 more
doaj   +1 more source

Perspective: How good is DFT for water? [PDF]

Journal of Chemical Physics, 2016
Kohn-Sham density functional theory (DFT) has become established as an indispensable tool for investigating aqueous systems of all kinds, including those important in chemistry, surface science, biology, and the earth sciences.
M. Gillan, D. Alfé, A. Michaelides
semanticscholar   +1 more source

Density Functional Theory Approach to Noncovalent Interactions via Interacting Monomer Densities [PDF]

, 2010
A recently proposed "DFT+dispersion" treatment (Rajchel et al., Phys. Rev. Lett., 2010, 104, 163001) is described in detail and illustrated by more examples. The formalism derives the dispersion-free density functional theory (DFT) interaction energy and
Adamo, Ahlrichs, Allen, Becke, Becke, Boese, Chai, Cybulski, Elstner, Grimme, Grzegorz Chałasiński, Grüning, Gutowski, Halkier, Hellmann, Heßelmann, Heßelmann, Janesko, Jansen, Jeziorski, Johnson, Jurečka, Korona, Lundqvist, Marcin Modrzejewski, Małgorzata M. Szczęśniak, Michał Hapka, Misquitta, Misquitta, Neumann, Peach, Perdew, Piotr S. Żuchowski, Rajchel, Rajchel, Rybak, Sadlej, Soldán, Stephens, Tawada, Toulouse, Tsuzuki, von Lilienfeld, Wu, Wu, Zhang, Zhao, Zimmerli, Ángyán, Łukasz Rajchel   +49 more
core   +3 more sources

Synthesis of and theoretical research on some azine derivatives and investigation of their antimicrobial activities [PDF]

Journal of the Serbian Chemical Society
This study includes experimental, theoretical and antimicrobial investigations on 1-(diphenylmethylene)-2-(4-methoxybenzylidene)hydrazine (5), 1-(3,5-dimethoxybenzylidene)-2-(diphenylmethylene)hydrazine (6) and 1-(diphenylmethylene)- 2-(2,3,4 ...
Aytaç Sertan
doaj   +1 more source

DFT-FE - A massively parallel adaptive finite-element code for large-scale density functional theory calculations [PDF]

Computer Physics Communications, 2019
We present an accurate, efficient and massively parallel finite-element code, DFT-FE, for large-scale ab-initio calculations (reaching $\sim 100,000$ electrons) using Kohn-Sham density functional theory (DFT).
P. Motamarri, Sambit Das, S. Rudraraju, Krishnendu Ghosh, D. Davydov, V. Gavini   +5 more
semanticscholar   +1 more source

Toward ab initio density functional theory for nuclei [PDF]

, 2009
We survey approaches to nonrelativistic density functional theory (DFT) for nuclei using progress toward ab initio DFT for Coulomb systems as a guide.
Abrikosov, Akmal, Argaman, Baerends, Banks, Barnea, Bartlett, Bartlett, Bartlett, Bartlett, Becker, Bender, Bender, Bender, Bertolli, Bertsch, Bertsch, Bertsch, Bes, Bhattacharyya, Bhattacharyya, Blaizot, Bogner, Bogner, Bogner, Bogner, Bogner, Bogner, Bogner, Bogner, Borycki, Brink, Brown, Bulgac, Bulgac, Bulgac, Bulgac, Bulgac, Bulgac, Carlsson, Casida, Chappert, Collins, Day, Day, Della Sala, Dickhoff, Dobaczewski, Dobaczewski, Dobaczewski, Dreizler, Duflo, Duguet, Duguet, Durand, Engel, Entem, Epelbaum, Epelbaum, Eschrig, Fetter, Finelli, Finelli, Fritsch, Fukuda, Fukuda, Furnstahl, Furnstahl, Furnstahl, Furnstahl, Furnstahl, Furnstahl, Furnstahl, Giraud, Giraud, Giraud, Glazek, Goriely, Gritsenko, Gusynin, Görling, Görling, Görling, Görling, Hagen, Hagen, Hagen, Hammer, Head-Gordon, Hergert, Hesselmann, Hirose, Hofmann, Hohenberg, Hu, J.E. Drut, Kaiser, Kaiser, Kaiser, Kaiser, Knecht, Koch, Kohanoff, Kohn, Kortelainen, Krieger, Kurth, Kurth, Kutzelnigg, Kümmel, Kümmel, L. Platter, Lacroix, Lejeune, Lenske, Lenske, Lesinski, Levy, Lieb, Litvinova, Luttinger, Lutz, Martin, McIntire, Miransky, Miransky, Nagaosa, Navratil, Negele, Negele, Negele, Niksic, Nogga, Okumura, Oliveira, Papenbrock, Parr, Perdew, Perdew, Perdew, Perdew, Perdew, Perlinska, Peskin, Pieper, Pieper, Polonyi, Puglia, R.J. Furnstahl, Rajaraman, Rajaraman, Rasamny, Ring, Ring, Roth, Roth, Roth, Roth, Serot, Serra, Sham, Sham, Sheikh, Staroverov, Stoitsov, Stoitsov, Stone, Stringari, Tian, Tian, Toivanen, Valiev, van Kolck, Verschelde, Verschelde, Vretenar, Vretenar, Wegner, Weinberg, Wiringa, Yokojima, Yu, Zalewski, Zinn-Justin   +183 more
core   +4 more sources

First-principles investigation of transient current of molecular devices by using complex absorbing potential [PDF]

, 2013
Based on the non-equilibrium Green's function (NEGF) coupled with density function theory (DFT), namely, NEGF-DFT quantum transport theory, we propose an efficient formalism to calculate the transient current of molecular devices under a step-like pulse ...
Chen, J., Wang, J., Zhang, L.
core   +2 more sources

Machine learning the Hubbard U parameter in DFT+U using Bayesian optimization

npj Computational Materials, 2020
Within density functional theory (DFT), adding a Hubbard U correction can mitigate some of the deficiencies of local and semi-local exchange-correlation functionals, while maintaining computational efficiency.
Maituo Yu, Shuyang Yang, Chunzhi Wu, N. Marom   +3 more
semanticscholar   +1 more source