Zobrazeno 1 - 10
of 171
pro vyhledávání: '"Eich, F."'
Publikováno v:
Eur. Phys. J. B (2018) 91: 173
Ab initio calculations of the magnon dispersion in ferromagnetic materials typically rely on the adiabatic local density approximation (ALDA) in which the effective exchange-correlation field is everywhere parallel to the magnetization. These calcula
Externí odkaz:
http://arxiv.org/abs/1804.04556
We present a kinetic-energy density-functional theory and the corresponding kinetic-energy Kohn-Sham (keKS) scheme on a lattice and show that by including more observables explicitly in a density-functional approach already simple approximation strat
Externí odkaz:
http://arxiv.org/abs/1803.10823
Publikováno v:
J. Chem. Theory Comput., 2018, 14, 5, 2495-2504
The wide-band limit is a commonly used approximation to analyze transport through nanoscale devices. In this work we investigate its applicability to the study of charge and heat transport through molecular break junctions exposed to voltage biases a
Externí odkaz:
http://arxiv.org/abs/1801.08440
A semi-relativistic density-functional theory that includes spin-orbit couplings and Zeeman fields on equal footing with the electromagnetic potentials, is an appealing framework to develop a unified first-principles computational approach for non-co
Externí odkaz:
http://arxiv.org/abs/1704.07304
Publikováno v:
Phys. Rev. B 96, 035132 (2017)
We discuss the potential advantages of calculating the effective mass of quasiparticles in the interacting electron liquid from the low-temperature free energy vis-a-vis the conventional approach, in which the effective mass is obtained from approxim
Externí odkaz:
http://arxiv.org/abs/1704.04076
Publikováno v:
J. Phys.: Condens. Matter 29, 063001 (2017)
We review the progress that has been recently made in the application of time-dependent density functional theory to thermoelectric phenomena. As the field is very young, we emphasize open problems and fundamental issues. We begin by introducing the
Externí odkaz:
http://arxiv.org/abs/1607.05464
Autor:
Eich, F. G., Agostini, Federica
We propose a procedure to analyze the relation between the exact factorization of the electron-nuclear wave function and the Born-Oppenheimer approximation. We define the adiabatic limit as the limit of infinite nuclear mass. To this end, we introduc
Externí odkaz:
http://arxiv.org/abs/1604.05098
Publikováno v:
Phys. Rev. A 93, 032503 (2016)
Physically valid and numerically efficient approximations for the exchange and correlation energy are critical for reduced density-matrix functional theory to become a widely used method in electronic structure calculations. Here we examine the physi
Externí odkaz:
http://arxiv.org/abs/1602.03624
Publikováno v:
Phys. Rev. B 93, 134309 (2016)
We analyze the short-time behavior of the heat and charge currents through nanoscale conductors exposed to a temperature gradient. To this end, we employ Luttinger's thermomechanical potential to simulate a sudden change of temperature at one end of
Externí odkaz:
http://arxiv.org/abs/1601.07807
Autor:
Eich, F. G., Hellgren, Maria
Publikováno v:
J. Chem. Phys. 141 , 224107 (2014)
We investigate fundamental properties of meta-generalized-gradient approximations (meta-GGAs) to the exchange-correlation energy functional, which have an implicit density dependence via the Kohn-Sham kinetic-energy density. To this purpose, we const
Externí odkaz:
http://arxiv.org/abs/1409.5065