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Here we report the linear viscoelastic properties of amorphous poly(tetramethylene oxide) (PTMO), which is one of the key components in synthesizing segmented polyurethane (PU) elastomers. The temperature and molecular weight dependent…
We formulate a simple harmonic mean-field model with N+1 particles and analyse the relaxation processes following a jump of one of these particles. Either the particle can jump back (single-particle route) or the other N particles adjust…
Understanding the origins of spin lifetimes in hybrid quantum systems is a matter of current importance in several areas of quantum information and sensing. Methods that spectrally map spin relaxation processes provide insight into their…
We compare the predicted phase behaviour of lead (Pb) using three different interatomic potential models, including an embedded atom method (EAM), a modified embedded atom method (MEAM), and a neural network-based machine-learned model in…
Reinforcement learning (RL) enables an agent interacting with an unknown MDP $M$ to optimise its behaviour by observing transitions sampled from $M$. A natural entity that emerges in the agent's reasoning is $\widehat{M}$, the maximum…
The Bin Packing Problem (BPP) stands out as a paradigmatic combinatorial optimization problem in logistics. Quantum and hybrid quantum-classical algorithms are expected to show an advantage over their classical counterparts in obtaining…
Chemical short-range order (SRO) provides new opportunities for tuning alloy properties, but conventional computational thermodynamics frameworks such as CALPHAD, based on Bragg-Williams mean-field approximations, cannot properly describe…
A nonequilibrium statistical operator method is developed for ensembles of particles obeying non-Hamiltonian equations of motion in classical phase space. The main consequences of non-zero compressibility of phase space are examined in…
Numerical simulations of plasma flows are crucial for advancing our understanding of microscopic processes that drive the global plasma dynamics in fusion devices, space, and astrophysical systems. Identifying and classifying particle…
The Matrix Product method (MPM) has been used in the past to generate variational ansatzs of the ground state (GS) of spin chains and ladders. In this paper we apply the MPM to study the GS of conjugated polymers in the valence bond basis,…
An alternative methodology to investigate indirect polyatomic processes with quasi-classical trajectories is proposed, which effectively avoids any binning or weighting procedure while provides rovibrational resolution. Initial classical…
We introduce a transformation of a Neural Radiance Field (NeRF) to an equivalent Poisson Point Process (PPP). This PPP transformation allows for rigorous quantification of uncertainty in NeRFs, in particular, for computing collision…
We have studied the problem of phase stability in Fe-Pt and Co-Pt alloy systems. We have used the orbital peeling technique in the conjunction of augmented space recursion based on the tight binding linear orbital method as the method for…
Motivated by the work of Cooper & Showman, we revisit the chemical relaxation method, which seeks to enhance the computational efficiency of chemical-kinetics calculations by replacing the chemical network with a handful of independent…
Nuclear magnetic resonance spectroscopy is one of the few remaining areas of physical chemistry for which polynomially scaling simulation methods have not so far been available. Here, we report such a method and illustrate its performance…
This study employed an artificial intelligence-enhanced molecular simulation framework to enable efficient Path Integral Molecular Dynamics (PIMD) simulations. Owing to its modular architecture and high-throughput capabilities, the…
Constant potential method molecular dynamics simulation (CPM MD) enables the accurate modelling of atomistic electrode charges when studying the electrode-electrolyte interface at the nanoscale. Here we extend the theoretical framework of…
Probabilistic behavior is omnipresent in computer controlled systems, in particular, so-called safety-critical hybrid systems, because of various reasons, like uncertain environments, or fundamental properties of nature. In this paper, we…
The nested sampling algorithm has been shown to be a general method for calculating the pressure-temperature-composition phase diagrams of materials. While the previous implementation used single-particle Monte Carlo moves, these are…
This paper employs the general time-space fractional diffusion equation to derive correlation time function for analyzing nuclear magnetic resonance (NMR) relaxation. Both the anomalous rotational and translational diffusion are treated.…