Results 11 to 20 of about 297,991 (240)
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 ...
Karin M. Rabe +3 more
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DFT Calculation of Carbon-Doped TiO2 Nanocomposites
Materials, 2023 Titanium dioxide (TiO2) has been proven to be an excellent material for mitigating the continuous impact of elevated carbon dioxide concentrations. Carbon doping has emerged as a promising strategy to enhance the CO2 reduction performance of TiO2. In this study, we investigated the effects of carbon doping on TiO2 using density functional theory (DFT ...
Kim Robert Gustavsen +5 more
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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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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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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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Calculation of the Jahn-Teller parameters with DFT [PDF]
Journal of the Serbian Chemical Society, 2019 In this review, ? density functional theory (DFT) procedure is presented to calculate the Jahn?Teller (JT) parameters in a non-empirical way, which does not depend on the system at hand. Moreover, the intrinsic distortion path (IDP) model that gives further insight into the mechanism of the distortion is presented.
Matija Zlatar, Maja Gruden
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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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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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Getting excited: Challenges in quantum-classical studies of excitons in polymeric systems [PDF]
, 2016 A combination of classical molecular dynamics (MM/MD) and quantum chemical calculations based on the density functional theory (DFT) was performed to describe conformational properties of diphenylethyne (DPE), methylated-DPE and poly para phenylene ...
Bagheri, Behnaz +2 more
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Density functional theory embedding for correlated wavefunctions: Improved methods for open-shell systems and transition metal complexes [PDF]
, 2012 Density functional theory (DFT) embedding provides a formally exact framework for interfacing correlated wave-function theory (WFT) methods with lower-level descriptions of electronic structure.
Frederick R. Manby +4 more
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