Results 21 to 30 of about 6,241,670 (306)

Engineering Magnetic Anisotropy of Rhenium Atom in Nitrogenized Divacancy of Graphene

Nanomaterials, 2023
The effects of charging on the magnetic anisotropy energy (MAE) of rhenium atom in nitrogenized-divacancy graphene (Re@NDV) are investigated using density functional theory (DFT) calculations. High-stability and large MAE of 71.2 meV are found in Re@NDV.
Honglei Liu, Guangtian Ji, Pingji Ge, Guixian Ge, Xiaodong Yang, Jinli Zhang   +5 more
doaj   +1 more source

Existence and convergence results for the Galerkin approximation of an electronic density functional [PDF]

, 2010
We formulate and analyze a model for the study of finite clusters of atoms or localized defects in infinite crystals based on orbital-free density functional theory.
CHRISTOPH ORTNER, Langwallner, Bernhard, BERNHARD LANGWALLNER, ENDRE SÜLI, Sueli, E, Ortner, Christoph, Ortner, C, Langwallner, B, Süli, Endre   +8 more
core   +1 more source

Spin–orbit couplings within spin-conserving and spin-flipping time-dependent density functional theory: Implementation and benchmark calculations [PDF]

, 2022
We present a new implementation for computing spin-orbit couplings (SOCs) within time-dependent density-functional theory (TD-DFT) framework in the stan- dard spin-conserving formulation as well in the spin-flip variant (SF-TD-DFT). This approach employs
Anna , Krylov, Pavel, Pokhilko, Saikiran, Kotaru   +2 more
core   +2 more sources

Synthesis, Crystal Structure, Density Functional Theory (DFT) Calculations and Molecular Orbital Calculations of 4-Bromoanilinium Perchlorate Single Crystal

Crystals, 2021
The non-covalent interactions have an extensive impact on the physical, chemical and biological activity of materials. A new anilinium derivative, 4-bromoanilinium perchlorate (4BAP), has been synthesized, and its structure was determined by single ...
Mir Waqas Alam, Mohd Farhan, Basma Souayeh, Muhammad Aamir, Muhammad Shuaib Khan   +4 more
doaj   +1 more source

Determining addition pathways and stable isomers for CF3 functionalization of endohedral Gd@C60 [PDF]

Royal Society Open Science, 2018
Using density functional theory approaches, we follow the sequential addition of CF3 functional groups to the surface of the metallic endofullerene species Gd@C60.
Chris Ewels, Jeremy Rio, Hiroyuki Niwa, Haruka Omachi, Hisanori Shinohara, Mark Rayson, Patrick Briddon   +6 more
doaj   +1 more source

Density Functional Tight Binding Calculations for Probing Electronic-Excited States of Large Systems [PDF]

, 2022
This review focuses on the application of Density Functional Tight Binding (DFTB) to electronic-excited states, which has attracted significant attention for extending the computationally efficient approach to the time domain.
Bryan, Wong, Sharma, Yamijala, M. Belen, Oviedo   +2 more
core   +1 more source

Reproducibility in density functional theory calculations of solids [PDF]

Science, 2016
A comparison of DFT methods Density functional theory (DFT) is now routinely used for simulating material properties. Many software packages are available, which makes it challenging to know which are the best to use for a specific calculation. Lejaeghere et al.
Lejaeghere, K, Bihlmayer, G, Björkman, T, Blaha, P, Blügel, S, Blum, V, Caliste, D, Castelli, IE, Clark, SJ, Dal Corso, A, De Gironcoli, S, Deutsch, T, Dewhurst, JK, Di Marco, I, Draxl, C, Dułak, M, Eriksson, O, Flores-Livas, JA, Garrity, KF, Genovese, L, Giannozzi, P, Giantomassi, M, Goedecker, S, Gonze, X, Grånäs, O, Gross, EKU, Gulans, A, Gygi, F, Hamann, DR, Hasnip, PJ, Holzwarth, NAW, Iuşan, D, Jochym, DB, Jollet, F, Jones, D, Kresse, G, Koepernik, K, Küçükbenli, E, Kvashnin, YO, Locht, ILM, Lubeck, S, Marsman, M, Marzari, N, Nitzsche, U, Nordström, L, Ozaki, T, Paulatto, L, Pickard, CJ, Poelmans, W, Probert, MIJ, Refson, K, Richter, M, Rignanese, G-M, Saha, S, Scheffler, M, Schlipf, M, Schwarz, K, Sharma, S, Tavazza, F, Thunström, P, Tkatchenko, A, Torrent, M, Vanderbilt, D, Van Setten, MJ, Van Speybroeck, V, Wills, JM, Yates, JR, Zhang, G-X, Cottenier, S   +68 more
openaire   +17 more sources

Localized Active Space Pair-Density Functional Theory [PDF]

, 2021
Accurate quantum chemical methods for the prediction of spin-state energy gaps for strongly correlated systems are computationally expensive and scale poorly with the size of the system.
Matthew R., Hermes, Christopher J., Cramer, Riddhish, Pandharkar, Donald G., Truhlar, Laura, Gagliardi   +4 more
core   +2 more sources

Performance of the M062X density functional against the ISOL set of benchmark isomerization energies for large organic molecules [PDF]

, 2010
Gas phase standard state (298.15 K, 1 atm) isomerization energies were calculated using the M062X functional with the QZVP, 6-311++G(d,p), 6-311++G(2d,2p), and cc-pVTZ basis sets against the 24 reactions in the ISOL set of benchmark isomerization ...
Sierra Rayne, Kaya Forest
core   +1 more source

Generalized Stacking Fault Energies of Aluminum Alloys–Density Functional Theory Calculations

Metals, 2018
Generalized stacking fault energies of aluminum alloys were calculated using density functional theory. Stacking fault energy of aluminum alloys was correlated with the d-electrons number of transition metal alloying elements. The tendency to twinning is
Marek Muzyk, Zbigniew Pakieła, Krzysztof J. Kurzydłowski   +2 more
doaj   +1 more source