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Cluster variation method (CVM) and path probability method (PPM) have generally been employed to study replacive phase transitions in alloy systems. Recently, displacive phase transitions have been explored within the realm of replacive…
NMR quantum information processing studies rely on the reconstruction of the density matrix representing the so-called pseudo-pure states (PPS). An initially pure part of a PPS state undergoes unitary and non-unitary (relaxation)…
In this paper, we propose an implicit staggered algorithm for crystal plasticity finite element method (CPFEM) which makes use of dynamic relaxation at the constitutive integration level. An uncoupled version of the constitutive system…
The continuous displacement cluster variation method (CDCVM) has introduced local atomic displacements into the theoretical framework of the cluster variation method (CVM) by viewing an atom displaced from a Bravais lattice point as a…
The cluster variation method (CVM) is a hierarchy of approximate variational techniques for discrete (Ising--like) models in equilibrium statistical mechanics, improving on the mean--field approximation and the Bethe--Peierls approximation,…
Currently, identification of crystallization pathways in polymers is being carried out using molecular simulation-based data on a preset cut-off point on a single order parameter (OP) to define nucleated or crystallized regions. Aside from…
Vacancy mechanism plays a dominant role in the atomic migration when a close-packed disordered alloy undergoes ordering transition. However, the calculation of thermal vacancy formation energies (VFEs) of random solid solutions is usually…
The precise description of quantum nuclear fluctuations in atomistic modelling is possible by employing path integral techniques, which involve a considerable computational overhead due to the need of simulating multiple replicas of the…
Ab initio atomic relaxations often take large numbers of steps and long times to converge. An atomic relaxation method based on on-the-flight force learning and a corresponding new curved line minimization algorithm is presented to…
The phase separation behaviors from the single B2 ordered phase into the two separate B2 and L2$_1$ ordered phases in the X-Al-Ti (X: Fe, Co, and Ni) alloys are analyzed using the cluster variation method (CVM) with the interaction energies…
Understanding the mechanisms underlying crystal formation is crucial. For most systems, crystallization typically goes through a nucleation process that involves dynamics that happen at short time and length scales. Due to this, molecular…
We present atomic-scale computer simulations in equiatomic L1$_0$-CoPt where Molecular Dynamics and Monte Carlo techniques have both been applied to study the vacancy-atom exchange and kinetics relaxation. The atomic potential is determined…
The Alternating Direction Method of Multipliers (ADMM) is a widely used method for structured convex optimization, and its practical performance depends strongly on the choice of penalty and relaxation parameters. Motivated by settings such…
In recent years the advance of chemical synthesis has made it possible to obtain \textquotedblleft naked\textquotedblright clusters of different transition metals. It is well known that cluster experiments allow studying the fundamental…
Although the nonequilibrium relaxation (NER) method has been widely used in Monte Carlo studies on phase transitions in classical spin systems, such studies have been quite limited in quantum phase transitions. The reason is that relaxation…
A particular quantum phase transition (QPT) is studied at excited energies of light nuclei within the Semimicroscopic Algebraic Cluster Model (SACM), using a combination of catastrophe theory and a direct minimization of the potential. A…
This paper proposes an effective diffusion equation method to analyze nuclear magnetic resonance (NMR) relaxation. NMR relaxation is a spin system recovery process, where the evolution of the spin system is affected by the random field due…
We present a new non-adiabatic ring polymer molecular dynamics (NRPMD) method based on the spin mapping formalism, which we refer to as the spin-mapping NRPMD (SM-NRPMD) approach. We derive the path-integral partition function expression…
Simulating long-term mass diffusion kinetics with atomic precision is important to predict chemical and mechanical properties of alloys over time scales of engineering interest in applications, including (but not limited to) alloy heat…
The replica exchange method is a powerful tool for overcoming slow relaxation in molecular simulations, but its efficiency depends strongly on the choice of the number and interval of replicas and their exchange probabilities. Here, we…