Related papers: Characterizing Atomistic Transitions Using Cross-s…
Graph transformation systems have the potential to be realistic models of chemistry, provided a comprehensive collection of reaction rules can be extracted from the body of chemical knowledge. A first key step for rule learning is the…
We present simulation results on the structure and dynamics of micromagnetic point singularities with atomistic resolution. This is achieved by embedding an atomistic computational region into a standard micromagnetic algorithm. Several…
A comprehensive description of molecular electron transfer reactions is essential for our understanding of fundamental phenomena in bio-energetics and molecular electronics. Experimental studies of molecular systems in condensed-phase…
Signature-based techniques give mathematical insight into the interactions between complex streams of evolving data. These insights can be quite naturally translated into numerical approaches to understanding streamed data, and perhaps…
Classical atomistic simulations based on interatomic potentials resolve lattice instabilities, defect nucleation, and microstructure evolution with high fidelity, but their accessible system sizes remain far below those required for…
Non-equilibrium quantum many-body systems, which are difficult to study via classical computation, have attracted wide interest. Quantum simulation can provide insights into these problems. Here, using a programmable quantum simulator with…
Topological quantum phases cannot be characterized by local order parameters in the bulk. In this work however, we show that signatures of a topological quantum critical point do remain in local observables in the bulk, and manifest…
Quantum information processing exploits all the features quantum mechanics offers. Among them there is the possibility to induce nonlinear maps on a quantum system by involving two or more identical copies of the given system in the same…
Measuring similarities/dissimilarities between atomic structures is important for the exploration of potential energy landscapes. However, the cell vectors together with the coordinates of the atoms, which are generally used to describe…
The simulation of charge transport in ultra-scaled electronic devices requires the knowledge of the atomic configuration and the associated potential. Such "atomistic" device simulation is most commonly handled using a tight-binding…
Bisimulation metrics are powerful tools for measuring similarities between stochastic processes, and specifically Markov chains. Recent advances have uncovered that bisimulation metrics are, in fact, optimal-transport distances, which has…
Atomistic simulations with methods such as molecular dynamics are extremely powerful tools to understand nanoscale dynamical behavior. The resulting trajectories, by the virtue of being embedded in a high-dimensional configuration space,…
We investigate a description of shape-mixing and shape-transitions using collective coordinates. To that end we apply a theory of adiabatic large-amplitude motion to a simplified nuclear shell-model, where the approximate results can be…
Despite the fact that a complete theoretical description of critical phenomena in connection with phase transitions has been well-established through the renormalization group theory, the microscopic nature of the phase transitions remains…
Dynamical phase transitions extend the notion of criticality to non-stationary settings and are characterized by sudden changes in the macroscopic properties of time-evolving quantum systems. Investigations of dynamical phase transitions…
By monitoring the sampling of states with different magnetizations in transition matrix procedures a family of accurate and easily implemented techniques are constructed that automatically control the variation of the temperature or energy…
With extensive variational simulations, dissipative quantum phase transitions in the sub-Ohmic spin-boson model are numerically studied in a dense limit of environmental modes. By employing a generalized trial wave function composed of…
Phase diagrams chart material properties with respect to one or more external or internal parameters such as pressure or magnetisation; as such, they play a fundamental role in many theoretical and applied fields of science. In this work,…
We present a coupled atomistic-continuum method for the modeling of defects and interface dynamics of crystalline materials. The method uses atomistic models such as molecular dynamics near defects and interfaces, and continuum models away…
A discrete-time quantum walk is the quantum analogue of a Markov chain on a graph. Zhan [J. Algebraic Combin. 53(4):1187-1213, 2020] proposes a model of discrete-time quantum walk whose transition matrix is given by two reflections, using…