Related papers: Symmetry-adapted closest Wannier modeling based on…

We present a first-principles method for deriving effective low-energy models of electrons in solids having entangled band structure. The procedure starts with dividing the Hilbert space into two subspaces, the low-energy part ("$d$…

An autonomous system is presented to solve the problem of in space assembly, which can be used to further the NASA goal of deep space exploration. Of particular interest is the assembly of large truss structures, which requires precise and…

Physics-inspired molecular representations are the cornerstone of similarity-based learning applied to solve chemical problems. Despite their conceptual and mathematical diversity, this class of descriptors shares a common underlying…

Space group theory is pivotal in the design of nanophotonics devices, enabling the characterization of periodic optical structures such as photonic crystals. The aim of this study is to extend the application of nonsymmorphic space groups…

Robust matching of side-scan sonar imagery remains a fundamental challenge in seafloor mapping due to view-dependent backscatter, shadows, and geometric distortion. This paper proposes a novel matching framework that combines physical…

We introduce a symmetric random scan Gibbs sampler for scalable Bayesian variable selection that eliminates storage of the full cross-product matrix by computing required quantities on-the-fly. Data-informed proposal weights, constructed…

Thanks to the nearsightedness principle, the low-energy electronic structure of solids can be represented by localized states such as the Wannier functions. Wannier functions are actively being applied to a wide range of phenomena in…

Engineering a Hamiltonian system with tunable interactions provides opportunities to optimize performance for quantum sensing and explore emerging phenomena of many-body systems. An optical lattice clock based on partially delocalized…

We use maximally localized Wannier functions to construct tight-binding (TB) parameterizations for the e_g bands of LaMnO_3 based on first principles electronic structure calculations. We compare two different ways to represent the relevant…

The concept of an adapted homology basis for a prime order conformal automorphism of a compact Riemann surface extends to arbitrary finite groups of conformal automorphisms. Here we compute some examples of adapted homology bases for some…

The theory of correlated electron systems on a lattice proves notoriously complicated because of the exponential growth of Hilbert space. Mean-field approaches provide valuable insight when the self-energy has a dominant local structure.…

We discuss a maximally localized Wannier function approach for constructing lattice models from first-principles electronic structure calculations, where the effective Coulomb interactions are calculated in the constrained…

A mixed basis approach based on density functional theory is extended to one-dimensional(1D) systems. The basis functions here are taken to be the localized B-splines for the two finite non-periodic dimensions and the plane waves for the…

We present a general method of constructing maximally localized Wannier functions. It consists of three steps: (1) picking a localized trial wave function, (2) performing a full band projection, and (3) orthonormalizing with the Lowdin…

Magnetism and spin physics are true quantum mechanical effects and their description usually requires multi reference methods and is often hidden in the standard description of molecules in quantum chemistry. In this work we present a…

Symmetry in mixed quantum states can manifest in two distinct forms: strong symmetry, where each individual pure state in the quantum ensemble is symmetric with the same charge, and weak symmetry, which applies only to the entire ensemble.…

First-principles electronic structure calculations have been very useful in understanding some of the properties of the new iron-based superconductors. Further explorations of the role of the individual atomic orbitals in explaining various…

In this paper, a novel $h$-adaptive isogeometric solver utilizing high-order hierarchical splines is proposed to solve the all-electron Kohn--Sham equation. In virtue of the smooth nature of Kohn--Sham wavefunctions across the domain,…

We present a method for ultra-fast confrontation of the WMAP cosmic microwave background observations with theoretical models, implemented as a publicly available software package called CMBfit, useful for anyone wishing to measure…

We investigate the electronic structure of over-coordinated defects in amorphous silicon via density-functional total-energy calculations, with the aim of understanding the relationship between topological and electronic properties on a…