Related papers: NVU dynamics. III. Simulating molecules at constan…
In this article, we model Earth's lower small-scale eddies motion in the atmosphere as a compressible neutral fluid flow on a rotating sphere. To justify the model, we carried out a numerical computation of the thermodynamic and…
It is shown that the hydrodynamic modes of a dilute granular gas of inelastic hard spheres can be identified, and calculated in the long wavelength limit. Assuming they dominate at long times, formal expressions for the Navier-Stokes…
Vortex interactions are commonly observed in atmospheric turbulence, plasma dynamics, and collective behaviors in biological systems. However, accurately simulating these complex interactions is highly challenging due to the need to capture…
Atmospheric systems incorporating thermal dynamics must be stable with respect to both energy and entropy. While energy conservation can be enforced via the preservation of the skew-symmetric structure of the Hamiltonian form of the…
In turbulence modeling, we are concerned with finding closure models that represent the effect of the subgrid scales on the resolved scales. Recent approaches gravitate towards machine learning techniques to construct such models. However,…
Molecular dynamics with the stochastic process provides a convenient way to compute structural and thermodynamic properties of chemical, biological, and materials systems. It is demonstrated that the virtual dynamics case that we proposed…
Many-body systems arising in condensed matter physics and quantum optics inevitably couple to the environment and need to be modelled as open quantum systems. While near-optimal algorithms have been developed for simulating many-body…
We propose and analyse a novel, fully discrete numerical algorithm for the approximation of the generalised Stokes system forced by transport noise -- a prototype model for non-Newtonian fluids including turbulence. Utilising the Gradient…
In this paper, a three-dimensional numerical solver is developed for suspensions of rigid and soft particles and droplets in viscoelastic and elastoviscoplastic (EVP) fluids. The presented algorithm is designed to allow for the first time…
Simulating interactions between non-spherical colloidal particles is computationally challenging due to the complex dependency of forces and energies on their geometry. We introduce and evaluate both descriptor-based and end-to-end models…
A recent article in J. Chem. Phys. argues that the two algorithms, the velocity-Verlet, and position-Verlet integrators, commonly used in Molecular Dynamics (MD) simulations, are different \cite{Ni2024}. But not only are the two algorithms…
Molecular Dynamics is applied to Ferroelectric Perovskites in the framework of a first-principles derived effective Hamiltonian (Zhong, Vanderbilt, Rabe, Phys. Rev. Lett. {\bf 73} (1994), 1861). The degrees of freedom, that obey the Newton…
We introduce a scheme for molecular simulations, the Deep Potential Molecular Dynamics (DeePMD) method, based on a many-body potential and interatomic forces generated by a carefully crafted deep neural network trained with ab initio data.…
Several physical systems in condensed matter have been modeled approximating their constituent particles as hard objects. The hard spheres model has been indeed one of the cornerstones of the computational and theoretical description in…
Continuous-variable-discrete-variable (CV-DV) quantum simulators offer a natural route to simulating bosonic dynamics relevant to many branches of physics and chemistry. However, programmable simulation of arbitrary dynamics is an…
In this paper, we investigate the use of variational quantum algorithms for simulating the thermodynamic properties of dinuclear metal complexes. Our study highlights the potential of quantum computing to transform advanced simulations and…
Diffusive molecular dynamics is a novel model for materials with atomistic resolution that can reach diffusive time scales. The main ideas of diffusive molecular dynamics are to first minimize an approximate variational Gaussian free energy…
A new approach is developed to integrate numerically the equations of motion for systems of interacting rigid polyatomic molecules. With the aid of a leapfrog framework, we directly involve principal angular velocities into the integration,…
Direct dynamics methods using Gaussian wavepackets have to rely only on local properties, such as gradients and hessians at the center of the wavepacket, so as to be compatible with the usual quantum chemistry methods. Matrix elements of…
Following the success of Moore's predictions, we are approaching a limit in the miniaturization of semiconductors for computing materials. This has led to the exploration of various research paths to develop alternative computing paradigms,…