Related papers: Efficient time dependent Wannier functions for ult…
We present an implementation of a new method for explicit simulations of time-dependent electric currents through nanojunctions. The method is based on unitary propagation of stroboscopic wave packet states and is designed to treat open…
Over the last three decades numerous numerical methods for solving the time-dependent Schr\"{o}dinger equation within the single-active electron approximation have been developed for studying ionization of atomic targets exposed to an…
A simple variational Lagrangian is proposed for the time development of an arbitrary density matrix, employing the "factorization" of the density. Only the "kinetic energy" appears in the Lagrangian. The formalism applies to pure and mixed…
Maximally localized Wannier functions (MLWFs) are conventionally constructed by iteratively minimizing a spread functional over a high-dimensional gauge landscape. In this work, we present a non-variational constructive algorithm that…
(abridged) Pulsar activity and its related radiation mechanism are usually explained by invoking some plasma processes occurring inside the magnetosphere. Despite many detailed local investigations, the global electrodynamics around those…
We introduce a maximally-localized Wannier function representation of Bloch excitons, two-particle correlated electron-hole excitations, in crystalline solids, where the excitons are maximally-localized with respect to an average…
We introduce a Wannier-type formulation of periodic local vibrational mode theory that yields real-space-localized vibrational modes associated with individual internal coordinates in crystalline solids. These modes are constructed as…
The use of structured ultrashort pulses with coupled spatiotemporal properties is emerging as a key tool for ultrafast manipulation. Ultrafast vector beams are opening exciting opportunities in different fields such as microscopy,…
The electronic structure of solids can routinely be calculated by standard methods like density functional theory. However, in complicated situations like interfaces, grain boundaries or contact geometries one needs to resort to more…
Fast magnetization reversal of uniaxial Stoner particles by spin-transfer torque due to the spin-polarized electric current is investigated. It is found that a current with a properly designed time-dependent polarization direction can…
We discuss the calculation of crystal field splittings using Wannier functions and show how the ligand field contributions can be separated from the bare Coulomb contribution to the crystal field by constructing sets of Wannier functions…
X-ray photoemission from simple metals has been thoroughly studied, experimentally, and theoretically, in the frequency domain. Here we investigate the same problem in the time domain, with the ultimate purpose of improving the numerical…
We have measured the terahertz response of oriented germanium nanowires using ultrafast optical-pump terahertz-probe spectroscopy. We present results on the time, frequency, and polarization dependence of the terahertz response. Our results…
A global solution of the Schr\"odinger equation for explicitly time-dependent Hamiltonians is derived by integrating the non-linear differential equation associated with the time-dependent wave operator. A fast iterative solution method is…
Recent development on fractional Chern insulators and proximate phases call for a real space representation of isolated Chern bands. Here we propose a new method for a general construction of optimally localized Wannier functions from such…
We present a new code to evaluate thermoelectric and electronic transport properties of extended systems with a maximally-localized Wannier function basis set. The semiclassical Boltzmann transport equations for the homogeneous infinite…
The exact factorization of the time-dependent electron-nuclear wavefunction has been employed successfully in the field of quantum molecular dynamics simulations for interpreting and simulating light-induced ultrafast processes. In this…
We derive quasi-collinear factorization formulas in generic spontaneously broken gauge theories with scalars, fermions, and vector bosons. Specifically, we obtain polarized leading-order splitting functions for all possible final-state and…
We describe a real-space approach to the calculation of the properties of an insulating crystal in an applied electric field, based on the iterative determination of the Wannier functions (WF's) of the occupied bands. It has been recently…
Maximally localized Wannier functions (MLWFs) are widely used to construct first-principles tight-binding models that accurately reproduce the electronic structure of materials. Recently, robust and automated approaches to generate these…