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Clustering of the four-nucleon system at kinetic freezeout conditions is studied using path-integral Monte Carlo techniques. This method seeks to improve upon previous calculations which relied on approximate semiclassical methods or…
Dislocation climb mobilities, assuming vacancy bulk diffusion, are derived and implemented in dislocation dynamics simulations to study the coarsening of vacancy prismatic loops in fcc metals. When loops cannot glide, the comparison of the…
The study of hard-particle packings is of fundamental importance in physics, chemistry, cell biology, and discrete geometry. Much of the previous work on hard-particle packings concerns their densest possible arrangements. By contrast, we…
We present an \textit{ab initio} method of diffusion, relaxation and dephasing processes of arbitrary observables, and corresponding diffusion lengths and lifetimes in solids. The method is based on linearized density-matrix master…
In this work, we aim to solve a practical use-case of unsupervised clustering which has applications in predictive maintenance in the energy operations sector using quantum computers. Using only cloud access to quantum computers, we…
To locate the position and characterize the dynamics of a vacancy in a crystal, we propose to represent it by the ground state density of a quantum probe quasi-particle for the Hamiltonian associated to the potential energy field generated…
$Circuit~ Complexity$, a well known computational technique has recently become the backbone of the physics community to probe the chaotic behaviour and random quantum fluctuations of quantum fields. This paper is devoted to the study of…
It is known from grand canonical simulations of a system of hard rods on two dimensional lattices that an orientationally ordered nematic phase exists only when the length of the rods is at least seven. However, a recent microcanonical…
In this work we examine the driving force for edge dislocations to climb in $\alpha$-Fe from atomistic and mesoscale viewpoints. We study the bias for the climb process depending on the dislocation orientation and the applied stress as…
Lattice relaxation profoundly reshapes electronic structures in twisted materials. Prevailing treatments, however, typically rely on large-scale density functional theory (DFT), which is computationally costly and mechanistically opaque.…
We investigate the efficiency of different quantum Monte Carlo simulations of a pair of antiferromagnetically coupled qubits in an Ohmic dissipative environment. Using a Trotter-Suzuky decomposition and integrating out the degrees of…
We present a stable and systematically improvable quantum Monte Carlo (QMC) approach to calculating excited-state energies, which we implement using our fast randomized iteration method for the full configuration interaction problem…
A jet algorithm based on the k-means clustering procedure is proposed which can be used for the invariant-mass reconstruction of heavy states decaying to hadronic jets. The proposed algorithm was tested by reconstructing E+ E- to ttbar to 6…
Kinetics of separation between the low and high density phases in a single component Lennard-Jones model has been studied via molecular dynamics simulations, at a very low temperature, in the space dimension $d=2$. For densities close to…
The study of alloys using computational methods has been a difficult task due to the usually unknown stoichiometry and local atomic ordering of the different structures experimentally. In order to combat this, first-principles methods have…
Transport and the approach to equilibrium in interacting classical and quantum systems is a challenging problem of both theoretical and experimental interest. One useful organizing principle characterizing equilibration is the dissipative…
Recently, high-entropy alloys (HEAs) have attracted wide attention due to their extraordinary materials properties. A main challenge in identifying new HEAs is the lack of efficient approaches for exploring their huge compositional space.…
In this work, the effect of fluctuations in a disordered square lattice on diffusion of a test particle is studied using kinetic Monte Carlo simulations. Diffusion is relevant to a wide variety of problems, both within physics and outside…
In data containing heterogeneous subpopulations, classification performance benefits from incorporating the knowledge of cluster structure in the classifier. Previous methods for such combined clustering and classification either 1) are…
We have been examining factors determining the accuracy of cluster expansion (CE), which is used in combination with many density functional theory (DFT) calculations. With the exception of multicomponent metallic or isovalent ionic…