Related papers: Multiscale simulations in simple metals: a density…
For the study of complex synthetic and biological molecular systems by computer simulations one is still restricted to simple model systems or to by far too small time scales. To overcome this problem multiscale techniques are being…
Accurate predictions of thermo-mechanically coupled process in metals can lead to a reduction of cost and an increase of productivity in manufacturing processes such as forming. For modeling these coupled processes with the finite element…
High power lasers are used for a variety of manufacturing processes on time and length scales that cover many orders of magnitude and on different materials. The variety of processes achievable through laser-material interaction results…
A recent description of an exact map for the equilibrium structure and thermodynamics of a quantum system onto a corresponding classical system is summarized. Approximate implementations are constructed by pinning exact limits (ideal gas,…
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…
Classical stochastic processes can be generated by quantum simulators instead of the more standard classical ones, such as hidden Markov models. One reason for using quantum simulators is that they generally require less memory than their…
In recent years, simulation methods based on the scaling of atomic potential functions, such as quasi-coarse-grained dynamics and coarse-grained dynamics, have shown promising results for modeling crystalline systems at multiple scales.…
Ab initio simulations are capable of providing detailed information of material behavior at the nanoscale. Simulating experimentally relevant situations is, however, often computationally intense. Using hybrid approaches between ab initio…
Novel technological applications often involve fluid flows in the Knudsen regime in which the mean free path is comparable to the system size. We use molecular dynamics simulations to study the transition between the dilute gas and the…
The notion of ``picture'' is fundamental in quantum mechanics. In this work, a new picture, which we call entanglement picture, is proposed based on the novel channel-state duality, whose importance is revealed in quantum information…
Quantum metrology makes use of coherent superpositions to detect weak signals. While in principle the sensitivity can be improved by increasing the density of sensing particles, in practice this improvement is severely hindered by…
Time-resolved photoemission spectroscopy provides a unique and direct way to explore the real-time nonequilibrium dynamics of electrons and holes. The formal theory of the spectral function evolution requires inclusion of electronic…
The ground states of artificial molecules made of two vertically coupled quantum rings are studied within the spin density functional theory for systems containing up to 13 electrons. Quantum tunneling effects on the electronic structure of…
With the growth of computational resources, the scope of electronic structure simulations has increased greatly. Artificial intelligence and robust data analysis hold the promise to accelerate large-scale simulations and their analysis to…
A quantitative and predictive theory of quantum light-matter interactions in ultra thin materials involves several fundamental challenges. Any realistic model must simultaneously account for the ultra-confined plasmonic modes and their…
We use complexity theory to rigorously investigate the difficulty of classically simulating evolution under many-body localized (MBL) Hamiltonians. Using the defining feature that MBL systems have a complete set of quasilocal integrals of…
A quantum electrodynamical time-dependent density functional theory framework is applied to describe strongly coupled light--matter interactions in cavity environments. The formalism utilizes a tensor product approach, coupling real-space…
We develop a framework for on-the-fly machine learned force field molecular dynamics simulations based on the multipole featurization scheme that overcomes the bottleneck with the number of chemical elements. Considering bulk systems with…
We present an analytic ansatz to find the effective electrostatic potential and Coulomb correlations in multicenter problems, specifically homogeneous and doped clusters of metal atoms. The approach is based on a quasi-classical…
We provide a description of interacting quantum fields in terms of density matrices for any occupation numbers in Fock space in a momentum basis. As a simple example, we focus on a real scalar field interacting with another real scalar…