Zobrazeno 1 - 10
of 949
pro vyhledávání: '"Sanvito S."'
Publikováno v:
J. Chem. Theory Comput, 1549-9618, 2024
Two of the most widely used electronic structure theory methods, namely Hartree-Fock and Kohn-Sham density functional theory, both requires the iterative solution of a set of Schr\"odinger-like equations. The speed of convergence of such self-consist
Externí odkaz:
http://arxiv.org/abs/2401.06533
Publikováno v:
In Physics Open November 2021 9
\noindent Using results drawn from the pages of PRL\cite{Zhu2014}, the authors comment on \textquotedblleft Semiconducting Layered Blue Phosphorus: A Computational Study\textquotedblright. In recent letter\cite{Zhu2014} unknown phase of phosphorus wi
Externí odkaz:
http://arxiv.org/abs/1508.00560
We present a computational scheme for extracting the energy level alignment of a metal/molecule interface, based on constrained density functional theory and local exchange and correlation functionals. The method, applied here to benzene on Li(100),
Externí odkaz:
http://arxiv.org/abs/1309.6981
Publikováno v:
Phys. Rev. B 87, 245118 (2013)
In transition metal doped ZnO, the energy position of dopant 3$d$ states relative to host conduction and valence bands is crucial in determining the possibilty of long range ferromagnetism. Density functional theory based estimates of the energy posi
Externí odkaz:
http://arxiv.org/abs/1305.5889
Octahedral Fe$^{2+}$ molecules are particularly interesting as they often exhibit a spin-crossover transition. In spite of the many efforts aimed at assessing the performances of density functional theory for such systems, an exchange-correlation fun
Externí odkaz:
http://arxiv.org/abs/1206.1293
Publikováno v:
J. Phys.: Condens. Matter 25 (2013) 105501
We present a time-dependent study of electron transport through a strongly correlated quantum dot. The time-dependent current is obtained with the multiple-probe battery method, while adiabatic lattice density functional theory in the Bethe ansatz lo
Externí odkaz:
http://arxiv.org/abs/1204.0937
Autor:
Baadji, N., Sanvito, S.
The electronic origin of a large resistance change in nanoscale junctions incorporating spin crossover molecules is demonstrated theoretically by using a combination of density functional theory and the non-equilibrium Green's functions method for qu
Externí odkaz:
http://arxiv.org/abs/1201.2028
Rapid and cost-effective DNA sequencing at the single nucleotide level might be achieved by measuring a transverse electronic current as single-stranded DNA is pulled through a nano-sized pore. In order to enhance the electronic coupling between the
Externí odkaz:
http://arxiv.org/abs/1109.1531
We present a fully variational generalization of the pseudo self-interaction correction (VPSIC) approach previously presented in two implementations based on plane-waves and atomic orbital basis set, known as PSIC and ASIC, respectively. The new meth
Externí odkaz:
http://arxiv.org/abs/1106.5993