相关论文: Combining Multilevel Hartree Fock and Multilevel C…

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…

We present the explicit dark-bright three soliton solution and the associated spectral problem for the variable coefficient integrable coupled NLS equation. Using asymptotic analysis as well as graphical analysis we study the interactions…

Simulation studies of the phase diagram of repulsive active Brownian particles in three dimensions reveal that the region of motility-induced phase separation between a high and low density phase is enclosed by a region of gas-crystal phase…

We present a new hybrid lattice-Boltzmann and Langevin molecular dynamics scheme for simulating the dynamics of suspensions of spherical colloidal particles. The solvent is modeled on the level of the lattice-Boltzmann method while the…

Fluid-particle systems are very common in many natural processes and engineering applications. However, accurately and efficiently modelling fluid-particle systems with complex particle shapes is still a challenging task. Here, we present a…

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,…

In this paper we study the realization of lattice models in mixtures of atomic and dipolar molecular quantum gases. We consider a situation where polar molecules form a self-assembled dipolar lattice, in which atoms or molecules of a second…

Despite recent numerical evidence, one of the fundamental theoretical mysteries of polaritonic chemistry is how and if collective strong coupling can induce local changes of the electronic structure to modify chemical properties. Here we…

We introduce a practical calculation scheme for the description of excited electron dynamics in molecular aggregated systems within a locally group diabatic Fock representation. This scheme makes it easy to analyze the interacting…

The dynamics and processes involved in particle-molecule scattering, including nuclear dynamics, are described and analyzed using various quantum information quantities throughout the different stages of the scattering. The main process…

Recent studies on confined crystals of charged colloidal particles are reviewed, both in equilibrium and out of equilibrium. We focus in particular on direct comparisons of experiments (light scattering and microscopy) with lattice sum…

Collective strong coupling of molecular ensembles to optical cavities opens a route to modifying matter through genuinely collective electronic correlations. Yet even in the absence of a cavity, Coulomb correlations are notoriously…

Advances in nanophotonics, quantum optics, and low-dimensional materials have enabled precise control of light-matter interactions down to the nanoscale. Combining concepts from each of these fields, there is now an opportunity to create…

Multiphonon processes in a model quantum dot (QD) containing two electronic states and several optical phonon modes are considered taking into account both intra- and inter-level terms. The Hamiltonian is exactly diagonalized including a…

Particle-laden effects in high-speed flows require a coupled Euler and Lagrangian prediction technique with varying fidelity of thermochemical models, depending on the simulation conditions of interest. This requirement makes the…

Long-range electrostatics and polarization remain central obstacles to extending machine learning interatomic potentials (MLIPs) to ionic, polar, and interfacial systems. Here, we introduce a semi-local framework for learning electrostatics…

Highly-excited single-particle states in nuclei are coupled with the excitations of a more complex character, first of all with collective phonon-like modes of the core. In the framework of the quasiparticle-phonon model we consider the…

In transitions between different environmental settings, a molecular system inevitably undergoes a range of detectable changes, and the ability to accurately simulate such responses, e.g., in the form of shifts to molecular energies,…

We compare the response of five different models of two interacting electrons in a quantum dot to an external short lived radial excitation that is strong enough to excite the system well beyond the linear response regime. The models…

The possibility to use perturbation theory to systematically improve calculations on circular quantum dots is investigated. A few different starting points, including Hartree-Fock, are tested and the importance of correla- tion is…