Related papers: New off-lattice Pattern Recognition Scheme for off…
Results are presented on analytic and computational analyses of the spin states associated with a 3D fcc lattice composed of ABC stacked kagome planes of magnetic ions with only long-range dipole-dipole interactions. Extending previous work…
We present a multi-scale lattice Boltzmann scheme, which adaptively refines particles' velocity space. Different velocity sets, i.e., higher- and lower-order lattices, are consistently and efficiently coupled, allowing us to use the…
We study the phase diagram of the Kondo-lattice model with nearest-neighbor hopping in the square lattice by means of the variational Monte Carlo technique. Specifically, we analyze a wide class of variational wave functions that allow…
We introduce a Markov Chain Monte Carlo (MCMC) algorithm that dramatically accelerates the simulation of quantum many-body systems, a grand challenge in computational science. State-of-the-art methods for these problems are severely limited…
We present work flows and a software module for machine learning model building in surface science and heterogeneous catalysis. This includes fingerprinting atomic structures from 3D structure and/or connectivity information, it includes…
Intrinsically low lattice thermal conductivity ($\kappa_l$) is a desired requirement in many crystalline solids such as thermal barrier coatings and thermoelectrics. Here, we design an advanced machine-learning (ML) model based on crystal…
For a long time, people have been focusing on how to extract more information, such as off-diagonal observables, from the quantum Monte Carlo (QMC) simulation of the partition function, but there have been numerous difficulties, and many of…
We use deep-learning strategies to study the 2D percolation model on a square lattice. We employ standard image recognition tools with a multi-layered convolutional neural network. We test how well these strategies can characterise…
The bold diagrammatic Monte Carlo (BDMC) method performs an unbiased sampling of Feynman's diagrammatic series using skeleton diagrams. For lattice models the efficiency of BDMC can be dramatically improved by incorporating dynamic…
We introduce a `virtual-move' Monte Carlo (VMMC) algorithm for systems of pairwise-interacting particles. This algorithm facilitates the simulation of particles possessing attractions of short range and arbitrary strength and geometry, an…
We introduce an efficient, scalable Monte Carlo algorithm to simulate cross-linked architectures of freely-jointed and discrete worm-like chains. Bond movement is based on the discrete tractrix construction, which effects conformational…
Nanoscale L12-type ordered structures are widely used in face-centred cubic (FCC) alloys to exploit their hardening capacity and thereby improve mechanical properties. These fine-scale particles are typically fully coherent with matrix with…
We present a study of lattice-QCD methods to determine the relevant hadronic form factors for radiative leptonic decays of pseudoscalar mesons. We provide numerical results for $D_s^+ \to \ell^+ \nu \gamma$. Our calculation is performed…
In this comprehensive and detailed study, vacancy-mediated self-diffusion of A- and B-elements in 'triple-defect' B2-ordered ASB(1-S) binaries is simulated by means of a kinetic Monte Carlo (KMC) algorithm involving atomic jumps to…
A method based on Monte Carlo sampling of the probability flows projected onto the subspace of one or more slow variables is proposed for investigation of dynamic and static properties of lattice spin systems. We illustrate the method by…
We study some aspects of a Monte Carlo method invented by Maggs and Rossetto for simulating systems of charged particles. It has the feature that the discretized electric field is updated locally when charges move. Results of simulations of…
We present a Monte Carlo method that allows efficient and unbiased sampling of Hamiltonian walks on a cubic lattice. Such walks are self-avoiding and visit each lattice site exactly once. They are often used as simple models of globular…
In this work we illustrate our novel quantitative simulation approach for dense amorphous polymer systems, as discussed in our previous work[Kulkarni et al., A Novel Approach for Lattice Simulations of Polymer Chains in Dense Amorphous…
The self-organized Monte Carlo simulations of 2D Ising ferromagnet on the square lattice are performed. The essence of devised simulation method is the artificial dynamics consisting of the single-spin-flip algorithm of Metropolis…
We investigate the attractive Fermi polaron problem in two dimensions using non-perturbative Monte Carlo simulations. We introduce a new Monte Carlo algorithm called the impurity lattice Monte Carlo method. This algorithm samples the path…