Results 11 to 20 of about 305,413 (295)
Pseudopotentials for high-throughput DFT calculations [PDF]
Computational Materials Science, 2014 The increasing use of high-throughput density-functional theory (DFT) calculations in the computational design and optimization of materials requires the availability of a comprehensive set of soft and transferable pseudopotentials. Here we present design criteria and testing results for a new open-source "GBRV" ultrasoft pseudopotential library that ...
Garrity, Kevin F. +3 more
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DFT calculations of Cu doped TiO2 ferromagnetic study [PDF]
E3S Web of Conferences, 2023 There is still some controversy about the room-temperature ferromagnetism generated by transition metal-doped TiO2 and its magnetic generation. In this paper, the samples with different doping ratio were prepared to verify the magnetism of doped TiO2 ...
Wu Biao, Wu Jiang
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Advanced Science, 2020 While the Landauer viewpoint constitutes a modern basis to understand nanoscale electronic transport and to realize first‐principles implementations of the nonequilibrium Green's function (NEGF) formalism, seeking an alternative picture can be beneficial
Juho Lee, Han Seul Kim, Yong‐Hoon Kim
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Modelling Catalyst Surfaces Using DFT Cluster Calculations [PDF]
International Journal of Molecular Sciences, 2009 We review our recent theoretical DFT cluster studies of a variety of industrially relevant catalysts such as TiO2, γ-Al2O3, V2O5-WO3-TiO2 and Ni/Al2O3. Aspects of the metal oxide surface structure and the stability and structure of metal clusters on the support are discussed as well as the reactivity of surfaces, including their behaviour upon ...
Czekaj, Izabela +2 more
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npj Computational Materials, 2023 Calculations of point defect energetics with Density Functional Theory (DFT) can provide valuable insight into several optoelectronic, thermodynamic, and kinetic properties. These calculations commonly use methods ranging from semi-local functionals with
Danny Broberg +12 more
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Dirac Cone Formation in Single-Component Molecular Conductors Based on Metal Dithiolene Complexes
Magnetochemistry, 2023 Single-component molecular conductors exhibit a strong connection to the Dirac electron system. The formation of Dirac cones in single-component molecular conductors relies on (1) the crossing of HOMO and LUMO bands and (2) the presence of nodes in the ...
Reizo Kato, Takao Tsumuraya
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Relativistic Four-Component DFT Calculations of Vibrational Frequencies [PDF]
The Journal of Physical Chemistry A, 2021 We investigate the effect of relativity on harmonic vibrational frequencies. Density functional theory (DFT) calculations using the four-component Dirac-Coulomb Hamiltonian have been performed for 15 hydrides (H2X, X = O, S, Se, Te, Po; XH3, X = N, P, As, Sb, Bi; and XH4, X = C, Si, Ge, Sn, Pb) as well as for HC≡CPbH3.
Katarzyna Jakubowska +2 more
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Calculating NMR parameters in aluminophosphates : evaluation of dispersion correction schemes [PDF]
, 2014 Periodic density functional theory (DFT) calculations have recently emerged as a popular tool for assigning solid-state nuclear magnetic resonance (NMR) spectra. However, in order for the calculations to yield accurate results, accurate structural models
Ashbrook, Sharon E. +3 more
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A variational polaron self-interaction corrected total-energy functional for charge excitations in wide-band gap insulators [PDF]
, 2015 We conduct a detailed investigation of the polaron self-interaction (pSI) error in standard approximations to the exchange-correlation (XC) functional within density-functional theory (DFT).
Erhart, Paul +2 more
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npj Computational Materials, 2022 Computational materials discovery efforts are enabled by large databases of properties derived from high-throughput density functional theory (DFT), which now contain millions of calculations at the generalized gradient approximation (GGA) level of ...
Ryan S. Kingsbury +8 more
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