相关论文: Activated sampling in complex materials at finite …
We discuss the application of a strong-coupling expansion (perturbation theory in the hopping) for studying light-Fermi-heavy-Bose (like $^{40}$K-$^{87}$Rb) mixtures in optical lattices. We use the strong-coupling method to evaluate the…
Generative models have advanced significantly in sampling material systems with continuous variables, such as atomistic structures. However, their application to discrete variables, like atom types or spin states, remains underexplored. In…
Methods that combine collective variable (CV) based enhanced sampling and global tempering approaches are used in speeding-up the conformational sampling and free energy calculation of large and soft systems with a plethora of energy…
The living cell expends energetic and material resources to reliably process information from its environment. To do so, it utilises unreliable molecular circuitry that is subject to thermal and other fluctuations. Here, we argue that…
Imaging through scattering media is a useful and yet demanding task since it involves solving for an inverse mapping from speckle images to object images. It becomes even more challenging when the scattering medium undergoes dynamic…
Abrupt time variations of the properties of optical materials have been at the center of intense research efforts in recent years, with the prospect of enabling extreme wave transformations and of leveraging time as a degree of freedom for…
The process of finding activated transitions in localized spin systems with continuous degrees of freedom is developed based on a magnetic variant of the Activation-Relaxation Technique (mART). In addition to the description of the method…
Spin relaxation and decoherence is at the heart of spintronics and spin-based quantum information science. Currently, theoretical approaches that can accurately predict spin relaxation of general solids including necessary scattering…
Learning to control a safety-critical system with latent dynamics (e.g. for deep brain stimulation) requires taking calculated risks to gain information as efficiently as possible. To address this problem, we present a…
Imaginary-time path integral (PI) is a rigorous tool to compute static properties at finite temperatures. However, the stiff PI internal modes poses a sampling challenge. This is commonly tackled using staging coordinates, in which the free…
A direct numerical simulation of many interacting ions in a Penning trap with a rotating wall is presented. The ion dynamics is modelled classically. Both axial and planar Doppler laser cooling are modeled using stochastic momentum impulses…
In this paper, we present a theoretical simulation of 87Rb absorption spectrum in a thermal cm-cell which is adaptive to the experimental observation. In experiment, the coupling and probe beams are configured to copropagate but…
We implement a standard Monte Carlo algorithm to study the slow, equilibrium dynamics of a silica melt in a wide temperature regime, from 6100 K down to 2750 K. We find that the average dynamical behaviour of the system is in quantitative…
Much of the progress achieved in understanding plasticity and failure in amorphous solids had been achieved using experiments and simulations in which the materials were loaded using strain control. There is paucity of results under stress…
We use molecular dynamics simulations in two dimensions to investigate the possibility that a core-softened potential can reproduce static and dynamic anomalies found experimentally in liquid water: (i) the increase in specific volume upon…
The first plastic event occurring in discrete intermittent plasticity, as for example a pop-in seen in nano-indentation, is evaluated with extreme value statistics. It is found that when the same deformation is repeated many times, the…
In numerical simulations, artificial terms are applied to the evolution equations for stability. To prove their validity, these terms are thoroughly tested in test problems where the results are well known. However, they are seldom tested…
Machine learning interatomic potentials (MLIPs) offer an efficient and accurate framework for large-scale molecular dynamics (MD) simulations, effectively bridging the gap between classical force fields and \textit{ab initio} methods. In…
Closed-loop optimal control design for high-dimensional nonlinear systems has been a long-standing challenge. Traditional methods, such as solving the associated Hamilton-Jacobi-Bellman equation, suffer from the curse of dimensionality.…
We present a practical approach to treat static and dynamical correlation accurately in large multi-configurational systems. The static correlation is accounted for using the spin-flip approach which is well known for capturing static…