Source: Gigli, L, Goscinski, A, Ceriotti, M & Tribello, G A 2024, ' Modeling the ferroelectric phase transition in barium titanate with DFT accuracy and converged sampling ',

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Electronic structure of CrO2 probed by NMR and DFT

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Accurate and efficient structure factors in ultrasoft pseudopotential and projector augmented wave DFT

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Subjects: 0301 basic medicine; Condensed Matter - Materials Science; 03 medical and health sciences

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Structural relaxation of materials with spin-orbit coupling: Analytical forces in spin-current DFT

Authors : Jacques K. Desmarais; Alessandro Erba; Jean-Pierre Flament ...

Subjects: [CHIM.THEO]Chemical Sciences/Theoretical and/or physical chemistry; Condensed Matter - Materials Science; Materials Science (cond-mat.mtrl-sci)

Source: Physical Review BPhysical Review B, 2023, 108 (13), pp.134108. ⟨10.1103/PhysRevB.108.134108⟩

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Comparison of optical response from DFT random phase approximation and a low-energy effective model: Strained phosphorene

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H2/LiF(001) diffractive scattering under fast grazing incidence using a DFT-based potential energy surface

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Thickness dependence of work function, ionization energy, and electron affinity of Mo and W dichalcogenides from DFT and GW calculations

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DFT investigation of the effect of spin-orbit coupling on the NMR shifts in paramagnetic solids

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Source: Physical Review B 95 (2017). doi:10.1103/PhysRevB.95.054412info:cnr-pdr/source/autori:Pigliapochi, Roberta; Pell, Andrew J.; Pell, Andrew J.; Seymour, Ieuan D.;

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فلترة النتائج

Modeling the ferroelectric phase transition in barium titanate with DFT accuracy and converged sampling

Electronic structure of CrO2 probed by NMR and DFT

Quaternary borocarbides: A testbed for DFT for superconductors

Imposing correct jellium response is key to predict the density response by orbital-free DFT

Accurate and efficient structure factors in ultrasoft pseudopotential and projector augmented wave DFT

Structural relaxation of materials with spin-orbit coupling: Analytical forces in spin-current DFT

Comparison of optical response from DFT random phase approximation and a low-energy effective model: Strained phosphorene

H2/LiF(001) diffractive scattering under fast grazing incidence using a DFT-based potential energy surface

Thickness dependence of work function, ionization energy, and electron affinity of Mo and W dichalcogenides from DFT and GW calculations

DFT investigation of the effect of spin-orbit coupling on the NMR shifts in paramagnetic solids

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