Related papers: A Rotational/Roto-translational Constraint Method …
Detecting the internal state of polar molecules is a substantial challenge when standard techniques such as resonance-enhanced multi photon ionization (REMPI) or laser-induced fluorescense (LIF) do not work. As this is the case for most…
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…
Due to its non-crystalline nature, the glassy state has remained one the most exciting scientific challenges. To study such materials, Molecular Dynamics (MD) simulations have been extensively used because they provide a direct view into…
The increasing number of protein-based metamaterials demands reliable and efficient theoretical and computational methods to study the physicochemical properties they may display. In this regard, we develop a simulation strategy based on…
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 rotation, vibration, internal rotation, isomerization, tunneling, intermolecular dynamics of weakly and strongly interacting systems, intra-to-inter-molecular energy transfer, hindered rotation and hindered translation over…
The virtual element method (VEM) allows discretization of the problem domain with polygons in 2D. The polygons can have an arbitrary number of sides and can be concave or convex. These features, among others, are attractive for meshing…
We present an analysis of the internal velocity structures of the newly identified sub-0.1 pc coherent structures, droplets, in L1688 and B18. By fitting 2D linear velocity fields to the observed maps of velocity centroids, we determine the…
We study {\em dynamic} melting of confined vortex matter moving in disordered, mesoscopic channels by mode-locking experiments. The dynamic melting transition, characterized by a collapse of the mode-locking effect, strongly depends on the…
We design a quantum molecular dynamics method for strongly correlated electron metals. The strong electronic correlation effects are treated within a real-space version of the Gutzwiller variational approximation (GA), which is suitable for…
Molecular machines described in this paper are meant to be such molecular systems that make use of conformational mobility (i.e. hindered rotation around chemical bonds and molecular construction deformations with formation and breakage of…
This paper presents a unified approach for inverse and direct dynamics of constrained multibody systems that can serve as a basis for analysis, simulation, and control. The main advantage of the formulation of the dynamic is that it does…
Computational imaging has been revolutionized by compressed sensing algorithms, which offer guaranteed uniqueness, convergence, and stability properties. Model-based deep learning methods that combine imaging physics with learned…
Nowadays, real-time video communication over the internet through video conferencing applications has become an invaluable tool in everyone's professional and personal life. This trend underlines the need for video coding algorithms that…
Evaluating multi-center molecular integrals with Cartesian Gaussian-type basis sets has been a long-standing bottleneck in electronic structure theory calculation for solids and molecules. We have developed a vector-coupling and…
This work presents a novel algorithm for impulsive optimal control of linear time-varying systems with the inclusion of input magnitude constraints. Impulsive optimal control problems, where the optimal input solution is a sum of delta…
We develop a combined machine learning (ML) and quantum mechanics approach that enables data-efficient reconstruction of flexible molecular force fields from high-level ab initio calculations, through the consideration of fundamental…
Wavelet decompositions of integral operators have proven their efficiency in reducing computing times for many problems, ranging from the simulation of waves or fluids to the resolution of inverse problems in imaging. Unfortunately,…
Molecular dynamics (MD) simulation is essential for various scientific domains but computationally expensive. Learning-based force fields have made significant progress in accelerating ab-initio MD simulation but are not fast enough for…
We propose two parameter-robust mixed finite element methods for linear Cosserat elasticity. The Cosserat coupling constant $\mu_c$, connecting the displacement $u$ and rotation vector $\omega$, leads to possible locking phenomena in finite…