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Surfaces are at the frontier of every known solid. They provide versatile supports for functional nanostructures and mediate essential physicochemical processes. Being intimately related with 2D materials, interfaces and atomically thin…
Virtual representations of physical critical infrastructures, such as water or energy plants, are used for simulations and digital twins to ensure resilience and continuity of their services. These models usually require 3D point clouds…
Titanium nitride halides, TiNX (X = F, Cl, Br, I) in the {\alpha}-phase (orthorhombic) are exciting quasi two-dimensional (2D) electronic systems exhibiting a fascinating series of electronic ground states under different conditions.…
We use a two-fluid model combining the quantum Green's function technique for the electrons and a classical HNC description for the ions to calculate the high-density equation of state of hydrogen. This approach allows us to describe fully…
We describe a set of techniques for performing large scale ab initio calculations using multigrid accelerations and a real-space grid as a basis. The multigrid methods provide effective convergence acceleration and preconditioning on all…
We present a theory of electronic properties of gated triangular graphene quantum dots with zigzag edges as a function of size and carrier density. We focus on electronic correlations, spin and geometrical effects using a combination of…
This paper proposes a simple but effective graph-based agglomerative algorithm, for clustering high-dimensional data. We explore the different roles of two fundamental concepts in graph theory, indegree and outdegree, in the context of…
A suite of synthetic nuclear diagnostics has been developed to post-process radiation hydrodynamics simulations performed with the code Chimera. These provide experimental observables based on simulated capsule properties and are used to…
The properties of nanoscopic rings with electronic correlations and impurities are analyzed numerically by means of two complementary methods. Namely, we perform exact diagonalization of systems up to several lattice sites and Bogoliubov-de…
The reconstruction of smooth density fields from scattered data points is a procedure that has multiple applications in a variety of disciplines, including Lagrangian (particle-based) models of solute transport in fluids. In random walk…
Quantum entanglement, crucial for understanding quantum many-body systems and quantum gravity, is commonly assessed through various measures such as von Neumann entropy, mutual information, and entanglement contour, each with its inherent…
The calculated results of FeCl3 graphite intercalation compounds show the detailed features. The stage-1 FeCl3-graphite intercalation compounds present diversified electronic properties due to the intercalant. The first-principles…
Purpose: Electron density is the most important tissue property influencing photon and ion dose distributions in radiotherapy patients. Dual-energy computed tomography (DECT) enables the determination of electron density by combining the…
Quantum impurity models (QIMs) are ubiquitous throughout physics. As simplified toy models they provide crucial insights for understanding more complicated strongly correlated systems, while in their own right are accurate descriptions of…
In this paper we introduce a nonextensive quantum information theoretic measure which may be defined between any arbitrary number of density matrices, and we analyze its fundamental properties in the spectral graph-theoretic framework.…
We review the behavior of the entropy per particle in various two-dimensional electronic systems. The entropy per particle is an important characteristic of any many body system that tells how the entropy of the ensemble of electrons…
Biaxial anisotropy, arising from distinct optical responses along three principal directions, underlies the complex structure of many crystalline, polymeric, and biological materials. However, existing techniques such as X-ray diffraction…
Intensity-based image registration approaches rely on similarity measures to guide the search for geometric correspondences with high affinity between images. The properties of the used measure are vital for the robustness and accuracy of…
We develop a general formalism for representing and understanding structure in complex systems. In our view, structure is the totality of relationships among a system's components, and these relationships can be quantified using information…
We describe a quantum information architecture consisting of a hybrid array of optically-trapped molecules and atoms. This design leverages the large transition dipole moments of Rydberg atoms to mediate fast, high-fidelity gates between…