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Compared to conventional robots, flexible manipulators offer many advantages, such as faster end-effector velocities and less energy consumption. However, their flexible structure can lead to undesired oscillations. Therefore, the applied…
We propose a computational method (with acronym ALDI) for sampling from a given target distribution based on first-order (overdamped) Langevin dynamics which satisfies the property of affine invariance. The central idea of ALDI is to run an…
Thermally Activated Delayed Fluorescence (TADF) emitters must satisfy two competing requirements: small singlet-triplet energy gaps for thermal upconversion and sufficient spin-orbit coupling for fast reverse intersystem crossing.…
Dynamic simulation of elastic bodies is a longstanding task in engineering and computer graphics. In graphics, numerical integrators like implicit Euler and BDF2 are preferred due to their stability at large time steps, but they tend to…
Mesh-free methods have significant potential for simulations of flows in complex geometries, with the difficulties of domain discretisation greatly reduced. However, many mesh-free methods are limited to low order accuracy. In order to…
Ab initio molecular dynamics (AIMD) based on density functional theory (DFT) has become a workhorse for studying the structure, dynamics, and reactions in condensed matter systems. Currently, AIMD simulations are primarily carried out at…
We provide a MATLAB toolbox, BFDA, that implements a Bayesian hierarchical model to smooth multiple functional data with the assumptions of the same underlying Gaussian process distribution, a Gaussian process prior for the mean function,…
The Targeted Free Energy Perturbation (TFEP) method aims to overcome the time-consuming and computer-intensive stratification process of standard methods for estimating the free energy difference between two states. To achieve this, TFEP…
We introduce an approach for performing "very long" computer simulations of the dynamics of simplified, folded proteins. Using an alpha-carbon protein model and a fine grid to mimic continuum computations at increased speed, we perform…
Predicting polymer glass transition temperatures (Tg) with first-principles fidelity has long remained out of reach, as cooling multi-thousand-atom systems over a broad temperature range at acceptable rates exceeds the computational limits…
Polymers are attractive in applications like flexible electronics and thermal interface materials due to their mechanical compliance and processability. However, conventional polymers have low thermal conductivity (TC), limiting their heat…
This paper describes an active power filter (APF) control strategy, which eliminates harmonics and compensates reactive power in a three-phase four-wire power system supplying non-linear unbalanced loads in the presence of non-linear…
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,…
We introduce a new implementation of time-dependent density-functional theory which allows the \emph{entire} spectrum of a molecule or extended system to be computed with a numerical effort comparable to that of a \emph{single} standard…
We generalize the force-level Nonlinear Langevin Equation theory of single particle hopping to include collective effects associated with long range elastic distortion of the liquid. The activated alpha relaxation event is of a mixed…
Reliable trajectory-based nonadiabatic quantum dynamics methods at the atomic level are critical for understanding many important processes in real systems. The paper reports latest progress of nonadiabatic field (NaF), a conceptually novel…
Ab initio molecular dynamics (AIMD) simulations using hybrid density functionals and plane waves are of great interest owing to the accuracy of this approach in treating condensed matter systems. On the other hand, such AIMD calculations…
Numerical simulation of the laser powder bed fusion (LPBF) procedure for additive manufacturing (AM) is difficult due to the presence of multiple scales in both time and space, ranging from the part scale (order of millimeters/seconds) to…
We describe compressible two-phase flows by a single-velocity six-equation flow model, which is composed of the phasic mass and total energy equations, one volume fraction equation, and the mixture momentum equation. The model contains…
Coherent anti-Stokes Raman Spectroscopy (CARS) is a laser-based measurement technique widely applied across many science and engineering disciplines to perform non-intrusive gas diagnostics. CARS is often used to study combustion, where the…