Results 11 to 20 of about 655,640 (396)

Density-corrected DFT explained: Questions and answers [PDF]

arXiv, 2021
HF-DFT, the practice of evaluating approximate density functionals on Hartree-Fock densities, has long been used in testing density functional approximations. Density-corrected DFT (DC-DFT) is a general theoretical framework for identifying failures of density functional approximations by separating errors in a functional from errors in its self ...
Suhwan Song, Stefan Vuckovic, Eunji Sim, K. Burke   +3 more
arxiv   +3 more sources

Quantifying Density Errors in DFT [PDF]

The Journal of Physical Chemistry Letters, 2018
We argue that any general mathematical measure of density error, no matter how reasonable, is too arbitrary to be of universal use. However the energy functional itself provides a universal relevant measure of density errors. For the self-consistent density of any Kohn-Sham calculation with an approximate functional, the theory of density-corrected ...
Eunji Sim, Suhwan Song, Kieron Burke
openaire   +6 more sources

Extensive Benchmarking of DFT+U Calculations for Predicting Band Gaps [PDF]

Applied Sciences, 2021
Accurate computational predictions of band gaps are of practical importance to the modeling and development of semiconductor technologies, such as (opto)electronic devices and photoelectrochemical cells.
Nicole E. Kirchner-Hall, Wayne Zhao, Yihuang Xiong, I. Timrov, I. Dabo   +4 more
semanticscholar   +1 more source

Best‐Practice DFT Protocols for Basic Molecular Computational Chemistry

Angewandte Chemie, 2022
Nowadays, many chemical investigations are supported by routine calculations of molecular structures, reaction energies, barrier heights, and spectroscopic properties.
M. Bursch, J. Mewes, A. Hansen, S. Grimme   +3 more
semanticscholar   +1 more source

DFT exchange: sharing perspectives on the workhorse of quantum chemistry and materials science

Physical Chemistry, Chemical Physics - PCCP, 2022
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.
A. M. Teale, T. Helgaker, A. Savin, C. Adamo, B. Aradi, A. Arbuznikov, P. Ayers, E. Baerends, V. Barone, P. Calaminici, É. Cancès, E. Carter, P. Chattaraj, H. Chermette, I. Ciofini, T. Crawford, F. de Proft, J. Dobson, C. Draxl, T. Frauenheim, Emmanuel Fromager, P. Fuentealba, L. Gagliardi, G. Galli, Jiali Gao, P. Geerlings, N. Gidopoulos, P. Gill, P. Gori-Giorgi, A. Görling, T. Gould, Stefan Grimme, O. Gritsenko, Hans Jørgen Aagaard Jensen, E. Johnson, R. O. Jones, M. Kaupp, A. Köster, L. Kronik, A. Krylov, S. Kvaal, A. Laestadius, M. Levy, Mathieu Lewin, Shubin Liu, Pierre‐François Loos, N. Maitra, F. Neese, J. Perdew, K. Pernal, P. Pernot, P. Piecuch, E. Rebolini, L. Reining, P. Romaniello, A. Ruzsinszky, D. Salahub, Matthias Scheffler, P. Schwerdtfeger, V. Staroverov, Jianwei Sun, E. Tellgren, D. Tozer, S. Trickey, C. Ullrich, A. Vela, G. Vignale, Tomasz A Wesolowski, Xin Xu, Weitao Yang   +69 more
semanticscholar   +1 more source

A framework for quantifying uncertainty in DFT energy corrections

Scientific Reports, 2021
In this work, we demonstrate a method to quantify uncertainty in corrections to density functional theory (DFT) energies based on empirical results.
Amanda Wang, R. Kingsbury, M. McDermott, Matthew K. Horton, Anubhav Jain, S. Ong, S. Dwaraknath, K. Persson   +7 more
semanticscholar   +1 more source

ANI-1: an extensible neural network potential with DFT accuracy at force field computational cost [PDF]

Chemical Science, 2016
We demonstrate how a deep neural network (NN) trained on a data set of quantum mechanical (QM) DFT calculated energies can learn an accurate and transferable atomistic potential for organic molecules containing H, C, N, and O atoms.
Justin S. Smith, O. Isayev, A. Roitberg
semanticscholar   +1 more source

A review on the use of DFT for the prediction of the properties of nanomaterials

RSC Advances, 2021
Nanostructured materials have gained immense attraction because of their extraordinary properties compared to the bulk materials to be used in a plethora of applications in myriad fields.
P. Makkar, N. Ghosh
semanticscholar   +1 more source

New Small Compounds Based on Thienylenevinylene with D-A-D Structure for BHJ Applications: Theoretical Study

Orbital: The Electronic Journal of Chemistry, 2020
In this work, ten new small molecules based on Thienylenevinylene as a donor and heterocyclic group A as acceptor of electrons with the donor-acceptor-donor D-A-D structure were studied by density functional theory (DFT) and time-dependent DFT (TDDFT ...
El Alamy Aziz, Bourass Mohammed, Amine Amina, Kcimi Rachid, Bouachrine Mohammed   +4 more
doaj   +1 more source

Experimental, DFT study, and in silico molecular docking investigations of dichlorodiphenyltrichloroethane against human estrogen receptor alpha

Eclética Química, 2022
Advanced computational tools allowed to study a pure commercial sample of dichlorodiphenyltrichloroethane (DDT) prepared in liquid phase in KBr pellets and characterized using FT-IR and GC-MS followed by the application of DDT for molecular docking ...
Tabe Ntui Ntui, Vincent Ndem Osabor, Peter Amba Neji, Michael Akomaye Akpe, John Akwagiobe Agwupuye, Stephen Adie Adalikwu, Terkumbur Emmanuel Gber, Bitrus Hyelavalada Andrew, Uduak Ugbaja   +8 more
doaj   +1 more source