ABSTRACT
Quantum EXPRESSO is an integrated suite of open-source computer codes for quantum simulations of materials using state-of-the-art electronic-structure techniques, based on density-functional theory, density-functional perturbation theory, and many-body perturbation theory, within the plane-wave pseudopotential and projector-augmented-wave approaches. Quantum EXPRESSO owes its popularity to the wide variety of properties and processes it allows to simulate, to its performance on an increasingly broad array of hardware architectures, and to a community of researchers that rely on its capabilities as a core open-source development platform to implement their ideas. In this paper we describe recent extensions and improvements, covering new methodologies and property calculators, improved parallelization, code modularization, and extended interoperability both within the distribution and with external software.
ABSTRACT
We investigate the interactions of photoexcited carriers with lattice vibrations in thin films of the layered transition metal dichalcogenide (TMDC) WSe_{2}. Employing femtosecond electron diffraction with monocrystalline samples and first-principles density functional theory calculations, we obtain a momentum-resolved picture of the energy transfer from excited electrons to phonons. The measured momentum-dependent phonon population dynamics are compared to first-principles calculations of the phonon linewidth and can be rationalized in terms of electronic phase-space arguments. The relaxation of excited states in the conduction band is dominated by intervalley scattering between Σ valleys and the emission of zone boundary phonons. Transiently, the momentum-dependent electron-phonon coupling leads to a nonthermal phonon distribution, which, on longer time scales, relaxes to a thermal distribution via electron-phonon and phonon-phonon collisions. Our results constitute a basis for monitoring and predicting out of equilibrium electrical and thermal transport properties for nanoscale applications of TMDCs.
ABSTRACT
In recent experiments, it has been shown that the switching rate of single-molecule switches can show a rather complicated dependence on the applied bias voltage. Here, we discuss a minimal model which describes the switching process in terms of inelastic scattering processes of the tunneling electron by specific molecular vibrations. One important point is the introduction of an energy-dependent electronic density of states around the Fermi energy. The influence of different model parameters on the switching rate is studied and we show that the inclusion of a variable density of states allows us to understand the non-monotonic behavior of the switching rate observed in some experiments.
Subject(s)
Hot Temperature , Models, Theoretical , VibrationABSTRACT
Low-temperature spin-polarized scanning tunneling microscopy is employed to study spin transport across single cobalt-phthalocyanine molecules adsorbed on well-characterized magnetic nanoleads. A spin-polarized electronic resonance is identified over the center of the molecule and exploited to spatially resolve stationary spin states. These states reflect two molecular spin orientations and, as established by density functional calculations, originate from a ferromagnetic molecule-lead exchange interaction.
