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Understanding the underlying mechanism of crystal nucleation during solidification is a fundamental aspect in the prediction and control of materials properties. Classical nucleation theory (CNT) assumes that homogeneous nucleation occurs…
For a noncentrosymmetric superconductor such as CePt3Si, we consider a Cooper pairing model with a two-component order parameter composed of spin-singlet and spin-triplet pairing components. We demonstrate that such a model on a qualitative…
For conventional smoothed particle hydrodynamics (SPH), obtaining the static solution of a problem is time-consuming. To address this drawback, we propose an efficient dynamic relaxation method by adding large artificial-viscosity-based…
Several algorithms have been used for mass transfer between particles undergoing advective and macro-dispersive random walks. The mass transfer between particles is required for general reactions on, and among, particles. The mass transfer…
Ni-Mo superalloys have emerged as materials of choice for a diverse array of applications owing to their superior mechanical properties, exceptional corrosion and oxidation resistance, electrocatalytic behavior, and surface stability.…
We explore the quantum dynamics of nuclear spin relaxation in cold collisions of $^1\Sigma^+$ molecules with structureless atoms in an external magnetic field. To this end, we develop a rigorous coupled-channel methodology, which accounts…
The Alchemical Transfer Method (ATM) is herein validated against the relative binding free energies of a diverse set of protein-ligand complexes. We employed a streamlined setup workflow, a bespoke force field, and the AToM-OpenMM software…
The paper addresses the problem of relaxation of open quantum systems. Using the path integral methods we found an analytical expression for time-dependent density matrix of two coupled quantum oscillators interacting with different baths…
We investigate the collective behavior of self-propelled particles (SPPs) undergoing competitive processes of pattern formation and rotational relaxation of their self-propulsion velocities. In full accordance with previous work, we observe…
We present an accelerated ``on-the-fly'' coupled-cluster path-integral molecular dynamics (PIMD) method for finite-temperature simulations in which electron correlation and nuclear quantum effects are treated simultaneously. The approach is…
This paper explores the Navigation Among Movable Obstacles (NAMO) problem and proposes joint path and push planning: which path to take and in what direction the obstacles should be pushed at, given a start and goal position. We present a…
Spin-phonon coupling is the main drive of spin relaxation and decoherence in solid-state semiconductors at finite temperature. Controlling this interaction is a central problem for many disciplines, ranging from magnetic resonance to…
We present a new class of particle methods with deformable shapes that converge in the uniform norm without requiring remappings, extended overlapping or vanishing moments for the particles. The crux of the method is to use polynomial…
The mobility of both Fe and Ni atoms in ferromagnetic Fe$_x$Ni$_{1-x}$ alloys ($0.4 \leq x \leq 0.6$) is investigated within the framework of ab initio electronic structure calculations, using the nudged elastic band (NEB) method to…
Monte Carlo particle transport codes are well established on classical hardware and are considered as the reference tool for nuclear applications. In a growing number of domains, the design of algorithms is progressively shifting towards…
Understanding the ultrafast vibrational relaxation following photoexcitation of molecules in a condensed phase is essential to predict the outcome and improve the efficiency of photoinduced molecular processes. Here, the vibrational…
Optimized Pulse Patterns (OPPs) are gaining increasing popularity in the power electronics community over the well-studied pulse width modulation due to their inherent ability to provide the switching instances that optimize current…
The path probability method (PPM) in the tetrahedron-cactus approximation is applied to the Slater-Takagi model with dipole-dipole interaction for KH2PO4-type hydrogen-bonded ferroelectric crystals in order to derive a small dip structure…
We extend the single-site coherent potential approximation (CPA) to include the effects of non-local disorder correlations (alloy short-range order) on the electronic structure of random alloy systems. This is achieved by mapping the…
In this paper, we consider the problem of probabilistic stability analysis of a subclass of Stochastic Hybrid Systems, namely, Polyhedral Probabilistic Hybrid Systems (PPHS), where the flow dynamics is given by a polyhedral inclusion, the…