Results 41 to 50 of about 655,640 (396)
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 +3 more
semanticscholar +1 more source
Orbital: The Electronic Journal of Chemistry, 2016 In this work, density functional calculations at BHandHLYP/6-311++G(d,p) theoretical level of structural parameters, electronic properties and vibration modes of the C2H2∙∙∙HCN∙∙∙HF and C2H4∙∙∙HCN∙∙∙HF T-shaped hydrogen complexes is presented. As is well-
Danilo Guimarães do Rego +1 more
doaj +1 more source
Diagrammatic Multiplet-Sum Method (MSM) Density-Functional Theory (DFT): Investigation of the Transferability of Integrals in "Simple" DFT-Based Approaches to Multi-Determinantal Problems [PDF]
, 2023 Static correlation is a difficult problem for density-functional theory (DFT) as it arises in cases of degenerate or quasi-degenerate states where a multideterminantal wave function provides the simplest reasonable first approximation to the true interacting wave function.
arxiv +1 more source
Orbital: The Electronic Journal of Chemistry, 2017 Eight small molecules based on terthiophene end-capped by several donor groups have been carried out using density functional theory (DFT) and time-dependent (TDDFT) methods in neutral and doped states.
El Alamy Aziz +2 more
doaj +1 more source
Acta Chimica Slovenica, 2021 Development of synthetic procedures for the preparation of 1,3,4-oxadiazole derivatives has always been in the interest of researchers as a result of their widespread biological activities. In this study, an ultrasound-assisted procedure was proposed for
Hamid Beyzaei +4 more
doaj +1 more source
Dispersive Fourier Transformation for Versatile Microwave Photonics Applications [PDF]
, 2014 : Dispersive Fourier transformation (DFT) maps the broadband spectrum of an ultrashort optical pulse into a time stretched waveform with its intensity profile mirroring the spectrum using chromatic dispersion.
Baraniuk +10 more
core +3 more sources
Empirical Double‐Hybrid Density Functional Theory: A ‘Third Way’ in Between WFT and DFT [PDF]
, 2019 Double hybrid density functional theory arguably sits on the seamline between wavefunction methods and DFT: it represents a special case of Rung 5 on the "Jacobs Ladder" of John P. Perdew.
Jan M. L. Martin, Golokesh Santra
semanticscholar +1 more source
Orbital: The Electronic Journal of Chemistry, 2014 DFT calculations predict the existence of three stable conformations (one opened and two closed conformations) of the new class of nucleoside with various substituents (X = H, CH3, F, Cl, and Br).
Abderrahim Boutalib +2 more
doaj +1 more source
On the Subsystem Formulation of Linear-Response Time-Dependent DFT [PDF]
J. Chem. Phys. 138, 204118 (2013), 2012 A new and thorough derivation of linear-response subsystem time-dependent density functional theory (TD-DFT) is presented and analyzed in detail. Two equivalent derivations are presented and naturally yield self-consistent subsystem TD-DFT equations. One reduces to the subsystem TD-DFT formalism of Neugebauer [J. Chem. Phys. 126, 134116 (2007)10.1063/1.
arxiv +1 more source
Density functionals with spin-density accuracy for open shells [PDF]
, 2021 Electrons in zero external magnetic field can be studied with density functional theory (DFT) or with spin-DFT (SDFT). The latter is normally used for open shell systems because its approximations appear to model better the exchange and correlation (xc) functional, but also because so far the application of DFT implied a closed-shell-like approximation.
arxiv +1 more source