Related papers: CELL: a Python package for cluster expansion with …
Convex clustering is a popular clustering model without requiring the number of clusters as prior knowledge. It can generate a clustering path by continuously solving the model with a sequence of regularization parameter values. This paper…
On behalf of the development team, I review the capabilities of the BAGEL program package in this article. BAGEL is a newly-developed full-fledged program package for electronic-structure computation in quantum chemistry, which is released…
A symplectic no-core shell model (Sp-NCSM) is constructed with the goal of extending the {\it ab-initio} NCSM to include strongly deformed higher-oscillator-shell configurations and to reach heavier nuclei that cannot be studied currently…
This paper explores the problem of clustering ensemble, which aims to combine multiple base clusterings to produce better performance than that of the individual one. The existing clustering ensemble methods generally construct a…
The Simulation Environment for Atomistic and Molecular Modeling (SEAMM) is an open-source software package written in Python that provides a graphical interface for setting up, executing, and analyzing molecular and materials simulations.…
We introduce an analytic model of the diffuse intergalactic medium in galaxy clusters based on a polytropic equation of state for the gas in hydrostatic equilibrium with the cluster gravitational potential. This model is directly applicable…
This paper presents a recently developed particle simulation code package PIFE-PIC, which is a novel three-dimensional (3-D) Parallel Immersed-Finite-Element (IFE) Particle-in-Cell (PIC) simulation model for particle simulations of…
The Atomic Cluster Expansion (ACE) [R. Drautz, Phys. Rev. B, 99:014104 (2019)] provides a systematically improvable, universal descriptor for the environment of an atom that is invariant to permutation, translation and rotation. ACE is…
Given the ubiquity of lattice models in physics, it is imperative for researchers to possess robust methods for quantifying clusters on the lattice --- whether they be Ising spins or clumps of molecules. Inspired by biophysical studies, we…
Modeling multi-scale collisionless magnetized processes constitutes an important numerical challenge. By treating electrons as a fluid and ions kinetically, the so-called hybrid Particle-In-Cell (PIC) codes represent a promising…
We present CONAN (COde for exoplaNet ANalysis), an open-source Python package for comprehensive analyses of exoplanetary systems. It provides a unified Bayesian framework to simultaneously analyze diverse exoplanet datasets to derive global…
We present a general-purpose parameterization of the atomic cluster expansion (ACE) for magnesium. The ACE shows outstanding transferability over a broad range of atomic environments and captures physical properties of bulk as well as…
Coupled-cluster theory is a powerful tool for first-principles calculations of atomic nuclei, enabling accurate predictions of nuclear observables across the Segr\`e chart. While coupled-cluster computations are especially efficient at…
Aims. We aim to provide constraints on evolutionary scenarios in clusters. One of our main goals is to understand whether, as claimed by some, the cool core/non-cool core division is established once and for all during the early history of…
QPACE is a novel parallel computer which has been developed to be primarily used for lattice QCD simulations. The compute power is provided by the IBM PowerXCell 8i processor, an enhanced version of the Cell processor that is used in the…
The many-body states in an extended Fermionic Molecular Dynamics approach are flexible enough to allow the description of nuclei with shell model nature as well as nuclei with cluster and halo structures. Different many-body configurations…
Compound-tunable embedding potential (CTEP) method developed in previous works to describe electronic structure of fragments in materials is applied to crystals containing periodically arranged lanthanide atoms, which can have open $4f$…
We introduce the Cluster-EAGLE (C-EAGLE) simulation project, a set of cosmological hydrodynamical zoom simulations of the formation of $30$ galaxy clusters in the mass range $10^{14}<M_{200}/\mathrm{M}_{\odot}<10^{15.4}$ that incorporates…
A Poisson-Boltzmann approach is used to determine the double-layer integral and differential capacitances in a finite-length situation for an electrolytic cell. By means of simple analytical calculations, it is shown how these quantities…
The diverse spectrum of material characteristics including band gap, mechanical moduli, color, phonon and electronic density of states, along with catalytic and surface properties are intricately intertwined with the atomic structure and…