Related papers: Visualization-Based Approach to Condensed-Phase Li…
The conformational behavior of a coarse-grained finite polymer chain near an attractive spherical surface was investigated by means of multicanonical Monte Carlo computer simulations. In a detailed analysis of canonical equilibrium data…
We introduce a particle-based framework inspired by smoothed particle hydrodynamics (SPH) to simulate the dynamics of a continuous field of coupled phase oscillators. This methodology discretizes the spatial domain into particles and…
We investigate general aspects of molecular line formation under conditions which are typical of prestellar cores. Focusing on simple linear molecules, we study formation of their rotational lines by radiative transfer simulations. We…
The properties of constrained fluids have increasingly gained relevance for applications ranging from materials to biology. In this work, we propose a multiscale model using twin neural networks to investigate the properties of a fluid…
The analysis of nonlinear spectroscopy, widely used to study the dynamics and structures of condensed-phase matter, typically employs a perturbative approach noticing the weak interaction between the laser and the matter of interest.…
The development of robust, real-time optical methods for the detection and tracking of particles in complex multiple scattering media is a problem of practical importance in a number of fields, including environmental monitoring, air…
We consider the prospects for quantum simulation of condensed matter models exhibiting strong electron-phonon coupling using a hybrid platform of trapped laser-cooled ions interacting with an ultracold atomic gas. This system naturally…
These notes offer a unified introduction to spectral methods for the study of complex systems. They are intended as an operative manual rather than a theorem-proof textbook: the emphasis is on tools, identities, and perspectives that can be…
We demonstrate a recognition and feature visualization method that uses a deep convolutional neural network for Raman spectrum analysis. The visualization is achieved by calculating important regions in the spectra from weights in pooling…
We investigate the coupling of different quantum-embedding approaches with a third molecular-mechanics layer, which can be either polarizable or non-polarizable. In particular, such a coupling is discussed for the multilevel families of…
Topological phases are characterized by their entanglement properties, which is manifest in a direct relation between entanglement spectra and edge states discovered by Li and Haldane. We propose to leverage the power of synthetic quantum…
Coupled length and time scales determine the dynamic behavior of polymers and underlie their unique viscoelastic properties. To resolve the long-time dynamics it is imperative to determine which time and length scales must be correctly…
Hybrid particle-field methods are computationally efficient approaches for modelling soft matter systems. So far applications of these methodologies have been limited to constant volume conditions. Here, we reformulate particle-field…
Multiple light scattering is widely used to characterize dense colloidal systems as well as in deep tissue imaging; experiments are often interpreted via a theory of diffusion of the light intensity within a sample, neglecting the vector…
We derive a novel lattice Hamiltonian, the \emph{Molecular Hubbard Hamiltonian} (MHH), which describes the essential many body physics of closed-shell ultracold heteronuclear molecules in their absolute ground state in a…
Living cells exhibit a complex organization comprising numerous compartments, among which are RNA- and protein-rich membraneless, liquid-like organelles known as biomolecular condensates. Energy-consuming processes regulate their formation…
Understanding the dynamic nature of protein structures is essential for comprehending their biological functions. While significant progress has been made in predicting static folded structures, modeling protein motions on microsecond to…
The coil-globule transition of hetero-polymer chains is studied here. By means of extensive Molecular Dynamics simulations, we show that the transition is directly linked to the complexity of the chain, which depends on the number of…
The rates and outcomes of virtually all photophysical and photochemical processes are determined by Conical Intersections. These are regions of degeneracy between electronic states on the nuclear landscape of molecules where electrons and…
Earlier, using phenomenological approach, we showed that in some cases polarizable models of condensed phase systems can be reduced to nonpolarizable equivalent models with scaled charges. Examples of such systems include ionic liquids,…