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

Accurate computational predictions of band gaps are of practical importance to the modeling and development of semiconductor technologies, such as (opto)electronic devices and photoelectrochemical cells. Among available electronic-structure…

Topological field theories (TFTs) play an important role in characterizing the deep infrared (IR) of many quantum systems with a mass gap, as well as the global symmetries of quantum field theories (QFTs) decoupled from gravity. In…

Monolayer MnBi$_{2}$Te$_{4}$ (MBT) is an intrinsically magnetic topological insulator whose magnetic response is strongly affected by strain and electron correlation. In density functional theory with an on-site Hubbard correction…

The tensor-train (TT) format is a data-sparse tensor representation commonly used in high dimensional data approximations. In order to represent data with interpretability in data science, researchers develop data-centric skeletonized low…

A density functional theory (DFT) of lattice fermion models is presented, which uses the single-particle density matrix gamma_{ij} as basic variable. A simple, explicit approximation to the interaction-energy functional W[gamma] of the…

Positive muon spin rotation and relaxation spectroscopy is a well established experimental technique for studying materials. It provides a local probe that generally complements scattering techniques in the study of magnetic systems and…

A moving parallel frame method is applied to geometric non-stretching curve flows in the Hermitian symmetric space Sp(n)/U(n) to derive new integrable systems with unitary invariance. These systems consist of a bi-Hamiltonian modified…

An approach is proposed for evaluating dipolar and multipolar inter-site interactions in strongly correlated materials. This approach is based on the single-site dynamical mean-field theory (DMFT) in conjunction with the atomic…

We provide a concrete link between celestial amplitudes and cosmological correlators. We first construct a map from quantum field theories (QFTs) in $(D+2)$-dimensional Euclidean space to theories on the $(D+1)$-dimensional sphere, through…

Dynamical Mean Field Theory (DMFT) is a successful method to compute the electronic structure of strongly correlated materials, especially when it is combined with density functional theory (DFT). Here, we present an open-source…

Density Functional Theory (DFT) is widely used for atomistic simulations. However, its reach stays limited due to several limitations such as lack of accurate exchange-correlation functional, requirement of costly O(N 3) diagonalization…

In this article, we develop comprehensive frequency domain methods for estimating and inferring the second-order structure of spatial point processes. The main element here is on utilizing the discrete Fourier transform (DFT) of the point…

Ordinal embedding aims at finding a low dimensional representation of objects from a set of constraints of the form "item $j$ is closer to item $i$ than item $k$". Typically, each object is mapped onto a point vector in a low dimensional…

We investigate composite models of gravity and explore how dynamical tensor fields can emerge within the functional renormalization group framework. We consider two prototype models: a fermionic theory and a scalar theory. In both cases, an…

A degenerate perturbation $k\cdot p$ approach for effective mass calculations is implemented in the all-electron density functional theory (DFT) package WIEN2k. The accuracy is tested on major group IVA, IIIA-VA, and IIB-VIA semiconductor…

It is well known that subspaces of the Hardy space over the unit disk which are invariant under the backward shift occur as the image of an observability operator associated with a discrete-time linear system with stable state-dynamics, as…

While density functional theory (DFT) is widely applied for its combination of cost and accuracy, corrections (e.g., DFT+U) that improve it are often needed to tackle correlated transition-metal chemistry. In principle, the functional form…

The most general way to describe localized atomic-like electronic states in strongly correlated compounds is to utilize Wannier functions. In the present paper we continue the development of widely-spread DFT+U method onto Wannier function…

We use projector operators to correct the Kohn-Sham Hamiltonian of density functional theory (KS-DFT) so that the resulting mean-field scheme yields, in finite systems, virtual orbitals and energy gaps in better agreement with those…

We introduce the concept of natural super-orbitals for many-body operators, defined as the eigenvectors of the one-body super-density matrix associated with a vectorized operator. We relate these objects to measures of non-Gaussianity of…