相关论文: Subspace representations in ab initio methods for …

Quantum mechanical methods based on the density functional theory (DFT) offer a realistic possibility of first-principles design of organic donor-acceptor systems and engineered band-gap materials. This promise is contingent upon the…

We derive a compact analytic formula for a complete basis of conformally invariant tensor structures for three-point functions of conserved operators in arbitrary 4D Lorentz representations. The construction follows directly from a novel…

Structure factors obtained from diffraction experiments are one of the most important quantities for characterizing the electronic and structural properties of materials. Methods for calculating this quantity from plane-wave density…

In this article, we propose an energy functional at the level of DFT+U+V that allows us to compute self-consistently the values of the on-site interaction, Hubbard U and Hund J, as well as the intersite interaction V. This functional…

State-of-the-art fully intrinsic networks for non-rigid shape matching often struggle to disambiguate the symmetries of the shapes leading to unstable correspondence predictions. Meanwhile, recent advances in the functional map framework…

The ab initio computational method known as Hubbard-corrected density functional theory (DFT+$U$) captures well ground electronic structures of a set of solids that are poorly described by standard DFT alone. Since lattice dynamical…

We use tools from conformal representation theory to classify the symmetries associated to conformally soft operators in celestial CFT (CCFT) in general dimensions $d$. The conformal multiplets in $d>2$ take the form of celestial necklaces…

Unitary transformations and density matrices are central objects in quantum physics and various tasks require to introduce them in a parameterized form. In the present article we present a parameterization of the unitary group…

In pursuit of a colloidal analogue to quantum density functional theory (DFT) predictions of atomic crystal structures, we report a new, classical DFT that predicts the relative thermodynamic stability of colloidal crystals of hard, convex…

We conjecture an embedding operator which assigns, to any 2n+1 hermitian matrices, a 2n-dimensional hypersurface in flat (2n + 1)-dimensional Euclidean space. This corresponds to precisely defining a fuzzy D(2n)-brane corresponding to N…

A macroscopic effect can be induced by a local non-Hermitian term in a many-body system, when it manifests simultaneously level coalescence of a full real degeneracy spectrum, leading to exceptional spectrum. In this paper, we propose a…

Geometrical analysis of a new type of Unified Field Theoretical models follow the guidelines of previous works of the authors is presented. These new unified theoretical models are characterized by an underlying hypercomplex structure, zero…

Modern extensions of density functional theory such as the density functional theory plus U and the density functional theory plus dynamical mean-field theory require choices, including selection of variable (charge vs spin density) for the…

Higher superconducting critical temperature and large-area epsilon-near-zero interfaces are two long-standing goals of Condensed Matter Physics and Optics. Motivated by the recent advancements of experimental interests on metallic…

Nondegenerate covariance, correlation and spectral density matrices are necessarily symmetric or Hermitian and positive definite. The main contribution of this paper is the development of statistical data depths for collections of Hermitian…

The quantum mechanics of an N=1 supersymmetric dynamical system constrained to a hypersurface embedded in the higher dimensional Euclidean space is investigated by using the projection-operator method (POM) of constrained systems. It is…

Quantitative prediction of electronic properties in correlated materials requires simulations without empirical truncations and parameters. We present a method to achieve this goal through a new ab initio formulation of dynamical mean-field…

The correlators of free four dimensional conformal field theories (CFT4) have been shown to be given by amplitudes in two-dimensional $so(4,2)$ equivariant topological field theories (TFT2), by using a vertex operator formalism for the…

The representation theory of tensor functions is essential to constitutive modeling of materials including both mechanical and physical behaviors. Generally, material symmetry is incorporated in the tensor functions through a structural or…

Exploiting the split property of quantum field theories (QFTs), a notion of von Neumann entropy associated to pairs of spatial subregions has been recently proposed both in the holographic context -- where it has been argued to be related…