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

The aim of this paper is to develop an approach to obtain self-adjoint extensions of symmetric operators acting on anti-dual pairs. The main advantage of such a result is that it can be applied for structures not carrying a Hilbert space…

In free-hand ultrasound imaging, sonographers rely on expertise to mentally integrate partial 2D views into 3D anatomical shapes. Shape reconstruction can assist clinicians in this process. Central to this task is the choice of shape…

First principles density functional theory (DFT) is used to investigate the electronic structure of \beta-MnO2. From collinear spin polarized calculations we find that DFT+U_Eff predicts a gapless ferromagnet in contrast with experiment…

For translationally invariant one-band lattice models, we exploit the ab initio knowledge of the natural orbitals to simplify reduced density matrix functional theory (RDMFT). Striking underlying features are discovered: First, within each…

We develop a self-consistent first-principles framework for determining the screened Coulomb interaction strength (U) based on constrained dynamical mean-field theory (cDMFT). Unlike conventional approaches, this method incorporates…

Integrable theory is formulated for correlation functions of characteristic polynomials associated with invariant non-Gaussian ensembles of Hermitean random matrices. By embedding the correlation functions of interest into a more general…

We present a new approach based on the static density functional theory (DFT) to describe paramagentic MnO, which is a representative paramagnetic Mott insulator. We appended the spin noncollinearity and the canonical ensemble to the…

Various methods going beyond density-functional theory (DFT), such as DFT+U, hybrid functionals, meta-GGAs, GW, and DFT-embedded dynamical mean field theory (eDMFT), have been developed to describe the electronic structure of correlated…

We shed light on the interplay between structure and many-body effects relevant for itinerant ferromagnetism in LaAlO$_3$/SrTiO$_3$ heterostructures. The realistic correlated electronic structure is studied by means of the (spin-polarized)…

In this paper, we present the connection of two concepts as induced representation and partially reduced irreducible representations (PRIR) appear in the context of port-based teleportation protocols. Namely, for a given finite group $G$…

We develop a supersymmetric field theoretical description of the Gaussian ensemble of the almost diagonal Hermitian Random Matrices. The matrices have independent random entries H_{ij} with parametrically small off-diagonal elements…

We present an accurate and efficient real-space Density Functional Theory (DFT) framework for the ab-initio study of non-orthogonal crystal systems. Specifically, employing a local reformulation of the electrostatics, we develop a novel…

The representation theory of tensor functions is a powerful mathematical tool for constitutive modeling of anisotropic materials. A major limitation of the traditional theory is that many point groups require fourth- or sixth-order…

Nanostructures with open shell transition metal or molecular constituents host often strong electronic correlations and are highly sensitive to atomistic material details. This tutorial review discusses method developments and applications…

The marriage of density functional theory (DFT) and deep learning methods has the potential to revolutionize modern computational materials science. Here we develop a deep neural network approach to represent DFT Hamiltonian (DeepH) of…

Although the density functional theory plus Hubbard $U$ correction method (DFT+U) is broadly used to study electronic structure of strongly correlated materials, the extension of this method to electron-phonon $g$ matrices has received…

We propose an intrinsic geometric framework on the space of operational contexts, specified by channels, stationary states, and self-preservation functionals. Each context C carries a pointer algebra, internal charges, and a self-consistent…

Deep implicit functions (DIFs), as a kind of 3D shape representation, are becoming more and more popular in the 3D vision community due to their compactness and strong representation power. However, unlike polygon mesh-based templates, it…

We introduce compositional tensor trains (CTTs) for the approximation of multivariate functions, a class of models obtained by composing low-rank functions in the tensor-train format. This format can encode standard approximation tools,…

Combination of deep learning and ab initio calculation has shown great promise in revolutionizing future scientific research, but how to design neural network models incorporating a priori knowledge and symmetry requirements is a key…