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Rayleigh-Taylor (RT) instability commonly arises in compressible systems with time-dependent acceleration in practical applications. To capture the complex dynamics of such systems, a two-component discrete Boltzmann method is developed to…
A theoretical framework is presented for the computation of rovibrational polaritonic states of a molecule in a lossless infrared (IR) microcavity. In the proposed approach the quantum treatment of the rotational and vibrational motion of…
Discrete translational symmetry plays a fundamental role in condensed matter physics and lattice gauge theories, enabling the analysis of systems that would otherwise be intractable. Despite this, many open problems remain. Quantum…
A geometrically invariant concept of fast-slow vector fields perturbed by transport terms (describing molecular diffusion processes) is proposed in this paper. It is an extension of our concept of singularly perturbed vector fields to…
The simulation of systems that act on multiple time scales is challenging. A stable integration of the fast dynamics requires a highly accurate approximation whereas for the simulation of the slow part, a coarser approximation is accurate…
How condensed-matter simulations depend on the number of molecules being simulated ($N$) is sometimes itself a valuable piece of information. Liquid crystals provide a case in point. Light scattering and $2d$-IR experiments on…
Large molecules have complex potential-energy surfaces with many local minima. They exhibit multiple stereo-isomers, even at very low temperatures. In this paper we discuss the different approaches for the manipulation of the motion of…
We present a video compressive sensing framework, termed kt-CSLDS, to accelerate the image acquisition process of dynamic magnetic resonance imaging (MRI). We are inspired by a state-of-the-art model for video compressive sensing that…
Within microcentrifuge devices, a microfluidic vortex separates larger particles from a heterogeneous suspension using inertial migration, a phenomenon that causes particles to migrate across streamlines. The ability to selectively capture…
The next generation of force fields for molecular dynamics will be developed using a wealth of data. Training systematically with experimental data remains a challenge, however, especially for machine learning potentials. Differentiable…
In simulations of aqueous systems it is common to freeze the bond vibration and angle bending modes in water to allow for a longer time-step $\delta t$ for integrating the equations of motion. Thus $\delta t = 2$ fs is often used in…
Molecular Dynamics (MD) simulations are fundamental computational tools for the study of proteins and their free energy landscapes. However, sampling protein conformational changes through MD simulations is challenging due to the relatively…
Cosmological perturbation theory is a powerful tool to predict the statistics of large-scale structure in the weakly non-linear regime, but even at 1-loop order it results in computationally expensive mode-coupling integrals. Here we…
We derive novel algorithms for optimization problems constrained by partial differential equations describing multiscale particle dynamics, including non-local integral terms representing interactions between particles. In particular, we…
This paper proposes a novel method to inject custom terminology into neural machine translation at run time. Previous works have mainly proposed modifications to the decoding algorithm in order to constrain the output to include…
Contactless manipulation of small objects is essential for biomedical and chemical applications, such as cell analysis, assisted fertilisation, and precision chemistry. Established methods, including optical, acoustic, and magnetic…
Atomistic simulations of heat transport in complex materials are costly and hard to converge. This has led to the development of several noise-reduction techniques applicable to equilibrium molecular-dynamics (MD) simulations. We analyze…
Real-life control tasks involve matters of various substances---rigid or soft bodies, liquid, gas---each with distinct physical behaviors. This poses challenges to traditional rigid-body physics engines. Particle-based simulators have been…
We describe and summarize a class of minimal numerical models emerged from recent development of simulation methods for dense particle suspensions in overdamped linear flows. The main ingredients include (i) a frame-invariant, short-range…
We employ a fast and accurate algorithm to treat dielectric interfaces within molecular dynamics simulations and demonstrate the importance of dielectric boundary forces (DBFs) in two systems of interests in soft-condensed matter science.…