Related papers: Simulating electronic coherences induced by conica…
Conical intersections are ubiquitous in chemistry and physics, often governing processes such as light harvesting, vision, photocatalysis, and chemical reactivity. They act as funnels between electronic states of molecules, allowing rapid…
Conical intersections (CIs) are seen as the main mediators of nonadiabatic transitions; yet, mixed quantum-classical (MQC) simulations rarely, if ever, sample geometries with exactly degenerate electronic energies. Here we show that this…
Accurate description of nonadiabatic dynamics of molecules at metal surfaces involving electron transfer has been a longstanding challenge for theory. Here, we tackle this problem by first constructing high-dimensional neural network…
We suggest a procedure for demonstrating quantum coherence and measuring decoherence times between different fluxoid states of a SQUID by using ``adiabatic inversion'', where one macroscopic fluxoid state is smoothly transferred into the…
A multivariate Hawkes process enables self- and cross-excitations through a triggering matrix that behaves like an asymmetrical covariance structure, characterizing pairwise interactions between the event types. Full-rank estimation of all…
Transient absorption is a very powerful observable in attosecond experiments on atoms, molecules and solids and is frequently used in experiments employing phase-locked few-cycle infrared and XUV laser pulses derived from high harmonic…
In this work we show the advantages of using the Coulomb-hole plus screened-exchange (COHSEX) approach in the calculation of potential energy surfaces. In particular, we demonstrate that, unlike perturbative $GW$ and partial self-consistent…
Heterogeneous multiscale methods (HMM) combine molecular accuracy of particle-based simulations with the computational efficiency of continuum descriptions to model flow in soft matter liquids. In these schemes, molecular simulations…
Semiconductor crosshatch patterns in thin film heterostructures form as a result of strain relaxation processes and dislocation pile-ups during growth of lattice mismatched materials. Due to their connection with the internal misfit…
A hybrid simulation code is developed that is suited for fast one-dimensional simulations of shower profiles, including fluctuations. It combines the Monte Carlo simulation of high energy interactions with a fast numerical solution of…
One of the main advantages of reciprocal bianisotropic metasurfaces is their capability to produce asymmetric scattering depending from which side they are illuminated and on the handedness of circularly polarized illuminations. For most…
Quantum molecular dynamics requires an accurate representation of the molecular potential energy surface from a minimal number of electronic structure calculations, particularly for nonadiabatic dynamics where excited states are required.…
We propose a trajectory-based method for simulating nonadiabatic dynamics in molecular systems with two coupled electronic states. Employing a quantum-mechanically exact mapping of the two-level problem to a spin-1/2 coherent state, we…
This paper studies a high-altitude platform (HAP) network supported by reconfigurable intelligent surfaces (RISs). The practical irregular placement of HAPs and RISs is modeled using homogeneous Poisson point processes, while buildings that…
This article considers the computational (acoustic) wave propagation in strongly heterogeneous structures beyond the assumption of periodicity. A high contrast between the constituents of microstructured multiphase materials can lead to…
Multivariate spatial field data are increasingly common and whose modeling typically relies on building cross-covariance functions to describe cross-process relationships. An alternative viewpoint is to model the matrix of spectral…
The accurate and robust simulation of transcritical real-fluid flows is crucial for many engineering applications. Diffused interface methods are frequently employed and several numerical schemes have been developed for simulating…
Holographic coherent X-ray imaging enables nanoscale imaging of biological cells and tissues, rendering both phase and absorption contrast, i.e. real and imaginary parts of the refractive index. Unlike the standard model, which assumes a…
Quantum simulation in its current state faces experimental overhead in terms of physical space and cooling. We propose boson sampling as an alternative compact synthetic platform performing at room temperature. Identifying the capability of…
Many biological and physical systems exhibit behaviour at multiple spatial, temporal or population scales. Multiscale processes provide challenges when they are to be simulated using numerical techniques. While coarser methods such as…