Zobrazeno 1 - 10
of 216
pro vyhledávání: '"Marsman M"'
The Savage-Dickey density ratio is a specific expression of the Bayes factor when testing a precise (equality constrained) hypothesis against an unrestricted alternative. The expression greatly simplifies the computation of the Bayes factor at the co
Externí odkaz:
http://arxiv.org/abs/2004.09899
Publikováno v:
J. Chem. Phys. 147, 034110 (2017)
We present an embedding approach for semiconductors and insulators based on or- bital rotations in the space of occupied Kohn-Sham orbitals. We have implemented our approach in the popular VASP software package. We demonstrate its power for defect st
Externí odkaz:
http://arxiv.org/abs/1703.10077
Publikováno v:
In Addictive Behaviors February 2022 125
We present a benchmark of the density functional linear response calculation of NMR shieldings within the Gauge-Including Projector-Augmented-Wave method against all-electron Augmented-Plane-Wave$+$local-orbital and uncontracted Gaussian basis set re
Externí odkaz:
http://arxiv.org/abs/1609.03770
Publikováno v:
Phys. Rev. Applied 3, 064005 (2015)
Modern electronic devices are unthinkable without the well-controlled formation of interfaces at heterostructures. These often involve at least one amorphous material. Modeling such interfaces poses a significant challenge, since a meaningful result
Externí odkaz:
http://arxiv.org/abs/1501.03674
For face-centered cubic (fcc) and tetragonal (fct) iron a large number of magnetic configurations as a function of crystal structural parameters were studied by means of density functional theory. The stability of magnetic structures was defined by t
Externí odkaz:
http://arxiv.org/abs/1312.4313
Autor:
Franchini, C., Kovacik, R., Marsman, M., Murthy, S. Sathyanarayana, He, J., Ederer, C., Kresse, G.
Publikováno v:
J. Phys.: Condens. Matter 24 (2012) 235602
Using the newly developed VASP2WANNIER90 interface we have constructed maximally localized Wannier functions (MLWFs) for the e_g states of the prototypical Jahn-Teller magnetic perovskite LaMnO3 at different levels of approximation for the exchange-c
Externí odkaz:
http://arxiv.org/abs/1111.1528
Publikováno v:
Nat. Commun. 2, 298 (2011)
We determine the nature of the magnetic quantum critical point in the doped LaFeAsO using a set of constrained density functional calculations that provide ab initio coefficients for a Landau order parameter analysis. The system turns out to be remar
Externí odkaz:
http://arxiv.org/abs/1009.0009
$\rm BaBiO_3$ is characterized by a charge disproportionation with half of the Bi atoms possessing a valence 3+ and half a valence 5+. Because of selfinteraction errors, local and semi-local density functionals fail to describe the charge disproporti
Externí odkaz:
http://arxiv.org/abs/0803.0619
Publikováno v:
EuroPhys. Lett, 2004, Vol.67, No.5, pp.807-813
Based on density functional calculations, we propose that ZrMn_2 is a polymorphic material. We predict that at low temperatures the cubic C15, and the hexagonal C14 and C36 structures of the Laves phase compound ZrMn_2 are nearly equally stable withi
Externí odkaz:
http://arxiv.org/abs/cond-mat/0403463