Performance of density functionals for modeling vapor liquid equilibria of CO2 and SO2
Sign Up to like & getrecommendations! Published in 2018 at "Journal of Computational Chemistry"
DOI: 10.1002/jcc.25123
Abstract: Vapor liquid equilibria (VLE) and condensed phase properties of carbon dioxide and sulfur dioxide are calculated using first principles Monte Carlo (FPMC) simulations to assess the performance of several density functionals, notably PBE‐D3, BLYP‐D3, PBE0‐D3,… read more here.
Keywords: vapor liquid; density functionals; liquid equilibria; vapor ... See more keywords
Nonempirical (double‐hybrid) density functionals applied to atomic excitation energies: A systematic basis set investigation
Sign Up to like & getrecommendations! Published in 2020 at "International Journal of Quantum Chemistry"
DOI: 10.1002/qua.26193
Abstract: L.H.M. acknowledges the “Instituto Universitario de Materiales (IUMA)” for a research internship. The work in Alicante is supported by the projects AICO/2018/175 from the Regional Government (GVA/FSE) and FIS2015-64222-C2-2-P from the “Ministerio de Ciencia, Innovacion… read more here.
Keywords: double hybrid; functionals applied; applied atomic; nonempirical double ... See more keywords
Performance of different density functionals for the calculation of vibrational frequencies with vibrational coupled cluster method in bosonic representation
Sign Up to like & getrecommendations! Published in 2017 at "Theoretical Chemistry Accounts"
DOI: 10.1007/s00214-017-2177-9
Abstract: AbstractAn accurate description of anharmonic vibrational frequencies of polyatomic molecules is a challenging task. It requires an ab initio method to solve the vibrational Schrödinger equation along with extensive electronic structure calculations to generate the… read more here.
Keywords: method; coupled cluster; cluster method; vibrational frequencies ... See more keywords
A comparative study of the performance of some density functionals for vibronic spectra
Sign Up to like & getrecommendations! Published in 2017 at "Journal of Chemical Sciences"
DOI: 10.1007/s12039-017-1309-z
Abstract: Computed vibronic spectra of four molecules, tetracene, octatetraene, anthracene and pyrene are compared to the experimental spectra with a view to determine the functional that can give the best description. Using a statistical analysis, it… read more here.
Keywords: study performance; comparative study; performance density; functionals vibronic ... See more keywords
Effect of density functionals on the vibrational and thermodynamic properties of Fe2VAl and Fe2TiSn compounds
Sign Up to like & getrecommendations! Published in 2018 at "Computational Materials Science"
DOI: 10.1016/j.commatsci.2018.08.051
Abstract: First-principles phonon calculations along with Kohn-Sham density functional theory (DFT) is an essential tool to study the lattice dynamics, thermodynamical properties and phase-transitions of materials. The two full-Heusler compounds Fe$_{2}$VAl and Fe$_{2}$TiSn are studied for… read more here.
Keywords: functionals vibrational; two compounds; density; vibrational thermodynamic ... See more keywords
Generalized Shannon’s entropy as generator of local density functionals
Sign Up to like & getrecommendations! Published in 2017 at "Chemical Physics Letters"
DOI: 10.1016/j.cplett.2017.03.037
Abstract: Abstract In this letter, we present a relationship among Shannon’s generalized entropy and kinetic energy, exchange energy, and Coulomb energy density functionals, also we showed that the electron density gradient of Fisher’s entropy may be… read more here.
Keywords: local density; energy; entropy; generalized shannon ... See more keywords
Trivial constraints on orbital-free kinetic energy density functionals
Sign Up to like & getrecommendations! Published in 2018 at "Chemical Physics Letters"
DOI: 10.1016/j.cplett.2018.02.002
Abstract: Abstract Approximate kinetic energy density functionals (KEDFs) are central to orbital-free density functional theory. Limitations on the spatial derivative dependencies of KEDFs have been claimed from differential virial theorems. We identify a central defect in… read more here.
Keywords: energy density; kinetic energy; orbital free; density ... See more keywords
Comparing the performance of density functionals in describing the adsorption of atoms and small molecules on Ni(111)
Sign Up to like & getrecommendations! Published in 2020 at "Surface Science"
DOI: 10.1016/j.susc.2020.121675
Abstract: Abstract Reaction networks calculated using density functional theory (DFT) play a crucial role in understanding and predicting heterogeneous catalyst performance. However, results obtained using different density functionals can vary significantly. Accordingly, it is important to… read more here.
Keywords: adsorption; density; performance; density functionals ... See more keywords
Interexcited State Photophysics I: Benchmarking Density Functionals for Computing Nonadiabatic Couplings and Internal Conversion Rate Constants.
Sign Up to like & getrecommendations! Published in 2022 at "Journal of chemical theory and computation"
DOI: 10.1021/acs.jctc.2c00888
Abstract: We present the first benchmarking study of nonadiabatic matrix coupling elements (NACMEs) calculated using different density functionals. Using the S1 → S0 transition in perylene solvated in toluene as a case study, we calculate the… read more here.
Keywords: density functionals; density; internal conversion; rate constants ... See more keywords
Density functionals with asymptotic-potential corrections are required for the simulation of spectroscopic properties of materials
Sign Up to like & getrecommendations! Published in 2022 at "Chemical Science"
DOI: 10.1039/d1sc03738b
Abstract: Five effects of correction of the asymptotic potential error in density functionals are identified that significantly improve calculated properties of molecular excited states involving charge-transfer character. Newly developed materials-science computational methods are used to demonstrate… read more here.
Keywords: materials spectroscopy; density; spectroscopy; asymptotic potential ... See more keywords
Nuclear energy density functionals grounded in ab initio calculations
Sign Up to like & getrecommendations! Published in 2021 at "Physical Review C"
DOI: 10.1103/physrevc.104.024315
Abstract: F. Marino, 2, ∗ C. Barbieri, 2 G. Colò, 2 A. Lovato, 4 F. Pederiva, 4 X. Roca-Maza, 2 and E. Vigezzi Dipartimento di Fisica “Aldo Pontremoli”, Università degli Studi di Milano, 20133 Milano, Italy… read more here.
Keywords: physics; energy density; functionals grounded; grounded initio ... See more keywords