Related papers: Multiscale and multimodel simulation of Bloch poin…
The motion of a quantum system subjected to an external force often defeats our classical intuition. A celebrated example is the dynamics of a single particle in a periodic potential, which undergoes Bloch oscillations under the action of a…
Faithfully representing chemical environments is essential for describing materials and molecules with machine learning approaches. Here, we present a systematic classification of these representations and then investigate: (i) the…
This research addresses the numerical simulation of the Boltzmann transport equation for semiconductor devices by proposing a multidimensional self-adaptive numerical simulation framework. This framework is applied to two important…
We develop a method for studying the real time dynamics of Heisenberg operators in strongly-interacting nonequilibrium quantum impurity models. Our method is applicable to a wide range of interaction strengths and to bias voltages beyond…
Computational micromagnetics requires numerical solution of partial differential equations to resolve complex interactions in magnetic nanomaterials. The Virtual Micromagnetics project described here provides virtual machine simulation…
In this work a generic model-based reconstruction for the quantification of relaxation parameters is developed. In contrast to previous approaches that rely on simplified models derived from the Bloch equations, this work includes the Bloch…
Including the effect of the molecular environment in the numerical modeling of time-resolved electronic spectroscopy remains an important challenge in computational spectroscopy. In this contribution, we present a general approach for the…
Experiments with ultracold Bose gases can already produce so strong atom--atom interactions that one can observe intriguing many-body dynamics between the Bose-Einstein condensate (BEC) and the normal component. The excitation picture is…
Quantum computers could potentially simulate the dynamics of systems such as polyatomic molecules on a much larger scale than classical computers. We investigate a general quantum computational algorithm that simulates the time evolution of…
Fully numerical mesh solutions of 2D and 3D quantum equations of Schroedinger and Hartree-Fock type allow us to work with wavefunctions which possess a very flexible geometry. This flexibility is especially important for calculations of…
Anisotropic magnetic colloids with permanent dipole moments exhibit rich field-responsive behavior arising from the interplay between particle geometry, dipolar interactions, and external driving. Modeling these systems remains challenging…
We develop an efficient parallel multiscale method that bridges the atomistic and mesoscale regimes, from nanometer to micron and beyond, via concurrent coupling of atomistic simulation and mesoscopic dynamics. In particular, we combine an…
As is well known, when an SU(2) operation acts on a two-level system, its Bloch vector rotates without change of magnitude. Considering a system composed of two two-level systems, it is proven that for a class of nonlocal interactions of…
The dynamics of real magnets is often governed by several interacting processes taking place simultaneously at different length scales. For dynamical simulations the relevant length scales should be coupled, and the energy transfer…
Simulation of contact and friction dynamics is an important basis for control- and learning-based algorithms. However, the numerical difficulties of contact interactions pose a challenge for robust and efficient simulators. A…
Virtually all aspects of many-body atomic physics are challenging: experiments are technically demanding, datasets have become enormous, and the memory and CPU requirements for classical simulation of generic quantum systems often scale…
We report on the development of a test-particle based kinetic Monte Carlo code for large systems and its application to simulate matter in the continuum regime. Our code combines advantages of the Direct Simulation Monte Carlo and the…
A dynamics of the precession of coupled atomic moments in the tight-binding (TB) approximation is presented. By implementing an angular penalty functional in the energy that captures the magnetic effective fields self-consistently, the…
The nuclear spin, being much more isolated from the environment than its electronic counterpart, enables quantum experiments with prolonged coherence times and presents a gateway towards uncovering the intricate dynamics within an atom.…
We present a new numerical method for accurate computations of solutions to (linear) one dimensional Schr\"odinger equations with periodic potentials. This is a prominent model in solid state physics where we also allow for perturbations by…