Related papers: Time dependent Vibrational Electronic Coupled Clus…
The increasing need to simulate the dynamics of photoexcited molecular and nanosystems in the sub-picosecond regime demands new efficient tools able to describe the quantum nature of matter at a low computational cost. By combining the…
We develop a fully quantum mechanical methodology to describe the static properties and the dynamics of a single anharmonic vibrational mode interacting with a quantized infrared cavity field in the strong and ultrastrong coupling regimes.…
We present a realistic theoretical treatment of a three-level $\Lambda$ system in a hot atomic vapor interacting with a coupling and a probe field of arbitrary strengths, leading to electromagnetically-induced transparency and slow light…
A nonadiabatic scheme for the description of the coupled electron and nuclear motions in the ozone molecule was proposed recently. An initial coherent nonstationary state was prepared as a superposition of the ground state and the excited…
Models of active nematics in biological systems normally require complexity arising from the hydrodynamics involved at the microscopic level as well as the viscoelastic nature of the system. Here we show that a minimal, space-independent,…
In the variational cluster approximation (VCA) (or variational cluster perturbation theory), widely used to study the Hubbard model, a fundamental problem that renders variational solutions difficult in practice is its known lack of…
Computer modeling of multicellular systems has been a valuable tool for interpreting and guiding in vitro experiments relevant to embryonic morphogenesis, tumor growth, angiogenesis and, lately, structure formation following the printing of…
With advanced fabrication techniques it is possible to make nanoscale electronic structures that have discrete energy levels. Such structures are called artificial atoms because of analogy with true atoms. Examples of such atoms are quantum…
X-ray interaction with matter is an energy-dependent process that is contingent on the atomic structure of the constituent material elements. The most advanced models to capture this relationship currently rely on Monte Carlo (MC)…
Multi-view clustering (MVC) has emerged as a powerful technique for extracting valuable insights from data characterized by multiple perspectives or modalities. Despite significant advancements, existing MVC methods struggle with…
We introduce a `virtual-move' Monte Carlo (VMMC) algorithm for systems of pairwise-interacting particles. This algorithm facilitates the simulation of particles possessing attractions of short range and arbitrary strength and geometry, an…
We present an embedding approach to treat local electron correlation effects in periodic environments. In a single, consistent framework, our plane-wave based scheme embeds a local high-level correlation calculation (here Coupled Cluster…
The modeling of cracks is an important topic - both in engineering as well as in mathematics. Since crack propagation is characterized by a free boundary value problem (the geometry of the crack is not known beforehand, but part of the…
This paper presents an approach to mutual collision avoidance based on Nonlinear Model Predictive Control (NMPC) with time-dependent Reciprocal Velocity Constraints (RVCs). Unlike most existing methods, the proposed approach relies solely…
Modern X-ray spectroscopy has proven itself as a robust tool for probing the electronic structure of atoms in complex environments. Despite working on energy scales that are much larger than those corresponding to nuclear motions, taking…
Accurate knowledge of the rovibronic near-infrared and visible spectra of vanadium monoxide (VO) is very important for studies of cool stellar and hot planetary atmospheres. Here, the required ab initio dipole moment and spin-orbit coupling…
In this paper, we propose a novel generative model that utilizes a conditional Energy-Based Model (EBM) for enhancing Variational Autoencoder (VAE), termed Energy-Calibrated VAE (EC-VAE). Specifically, VAEs often suffer from blurry…
Coherent, broadband pulses of extreme ultraviolet (XUV) light provide a new and exciting tool for exploring attosecond electron dynamics. Using photoelectron streaking, interferometric spectrograms can be generated that contain a wealth of…
Calculation of the coherent nonlinear response of a system is essential to correctly interpret results from advanced techniques such as two-dimensional coherent spectroscopy (2DCS). Usually, even for the simplest systems, such calculations…
We show that in non-collinear magnetic molecules, non-adiabatic (dynamical) effects due to the electron-vibron coupling are time-reversal symmetry breaking interactions for the vibrational field. As in these systems the electronic…