Related papers: Atomistic simulation of barocaloric effects
The development of novel quantum many-body computational algorithms relies on robust benchmarking. However, generating such benchmarks is often hindered by the massive computational resources required for exact diagonalization or quantum…
The cooling effects of a quantum LC circuit coupled inductively with an ensemble of artificial qubits are investigated. The particles may decay independently or collectively through their interaction with the environmental vacuum…
In studying solidification process by simulations on the atomic scale, the modeling of crystal nucleation or amorphisation requires the construction of interatomic interactions that are able to reproduce the properties of both the solid and…
A ballistic atom pump is a system containing two reservoirs of neutral atoms or molecules and a junction connecting them containing a localized time-varying potential. Atoms move through the pump as independent particles. Under certain…
Atomistic simulations of thermodynamic properties of magnetic materials rely on an accurate modelling of magnetic interactions and an efficient sampling of the high-dimensional spin space. Recent years have seen significant progress with a…
Molecular simulations have provided valuable insight into the microscopic mechanisms underlying homogeneous ice nucleation. While empirical models have been used extensively to study this phenomenon, simulations based on first-principles…
A challenging requirement posed by next-generation observations is a firm theoretical grasp of the impact of baryons on structure formation. Cosmological hydrodynamic simulations modeling gas physics are vital in this regard. A high degree…
Soft matter materials and polymers are widely used in the controlled delivery of drugs. Simulation and modeling provide insight at the atomic scale enabling a level of control unavailable to experiments. We present a workflow protocol for…
This is our current research perspective on models providing insight into statistical mechanics. It is necessarily personal, emphasizing our own interest in simulation as it developed from the National Laboratories' work to the worldwide…
We demonstrate a novel setup for hybrid particle-in-cell simulations designed to isolate the physics of the shock precursor over long time periods for significantly lower computational cost than previous methods. This is achieved using a…
The lateral Casimir-Polder force between an atom and a corrugated surface should allow one to study experimentally non trivial geometrical effects in quantum vacuum. Here, we derive the theoretical expression of this force in a scattering…
Realistic modeling of ionic systems necessitates taking explicitly account of many-body effects. In molecular dynamics simulations, it is possible to introduce explicitly these effects through the use of additional degrees of freedom. Here…
Optical lattices have emerged as ideal simulators for Hubbard models of strongly correlated materials, such as the high-temperature superconducting cuprates. In optical lattice experiments, microscopic parameters such as the interaction…
The effect of cyclic loading on relaxation dynamics and mechanical properties of metallic glasses is studied using molecular dynamics simulations. We consider the Kob-Andersen three-dimensional binary mixture rapidly cooled across the glass…
The treatment of quantum thermodynamic systems beyond weak coupling is of increasing relevance, yet extremely challenging. The evaluation of thermodynamic quantities in strong-coupling regimes requires a nonperturbative knowledge of the…
This paper presents a novel theoretical model to simulate the Unruh temperature by relating it to the critical temperature of multiple Bose-Einstein thermal baths. These thermal baths are conceptualized as snapshots of a Bose-Firework…
We propose a cooling scheme based on depolarisation of a polarised cloud of trapped atoms. Similar to adiabatic demagnetisation, we suggest to use the coupling between the internal spin reservoir of the cloud and the external kinetic…
The design, implementation, and performance of a customized carbon atom beam source for the purpose of investigating solid-state reaction routes in interstellar ices in molecular clouds are discussed. The source is integrated into an…
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…
In this paper we develop a stochastic boundary conditions (SBC) for event-driven molecular dynamics simulations of a finite volume embedded within an infinite environment. In this method, we first collect the statistics of…