相关论文: Projected site-occupation embedding theory

In the present work, we introduce a Self-Consistent Density-Functional Embedding technique, which leaves the realm of standard energy-functional approaches in Density Functional Theory and targets directly the density-to-potential mapping…

We present an implementation of the self-energy embedding theory (SEET) for periodic systems and provide a fully self-consistent embedding solution for a simple realistic periodic problem - 1D crystalline hydrogen - that displays many of…

The Mott transition in a multi-orbital Hubbard model involving subbands of different widths is studied within the dynamical mean field theory. Using the iterated perturbation theory for the quantum impurity problem it is shown that at low…

Hamiltonian representations based on the sum-of-squares (SOS) hierarchy provide rigorous lower bounds on ground-state energies and facilitate the design of efficient classical and quantum simulation algorithms. This work presents a unified…

We introduce a novel energy functional for ground-state electronic-structure calculations. Its fundamental variables are the natural spin-orbitals of the implied singlet many-body wave function and their joint occupation probabilities. The…

Salient object detection (SOD) aims to segment visually prominent regions in images and serves as a foundational task for various computer vision applications. We posit that SOD can now reach near-supervised accuracy without a single…

Sliced Optimal Transport (SOT) is a rapidly developing branch of optimal transport (OT) that exploits the tractability of one-dimensional OT problems. By combining tools from OT, integral geometry, and computational statistics, SOT enables…

We present a new theoretical approach, unrestricted self-energy embedding theory (USEET) that is a Green's function embedding theory used to study problems in which an open, embedded system exchanges electrons with the environment. USEET…

We develop a method in which the electronic densities of small fragments determined by Kohn-Sham density functional theory (DFT) are embedded using stochastic DFT to form the exact density of the full system. The new method preserves the…

In the present paper we study embedding operators for weighted Sobolev spaces whose weights satisfy the well-known Muckenhoupt A_p-condition. Sufficient conditions for boundedness and compactness of the embedding operators are obtained for…

Although effective for two dimensional (2D) systems, some approximations may fail in describing the properties of one-dimensional (1D) models, which belong to a different universality class. In this paper, we analyze the adequacy of the…

X-ray absorption spectroscopy measured at the $L$-edge of transition metals (TMs) is a powerful element-selective tool providing direct information about the correlation effects in the $3d$ states. The theoretical modeling of the…

We proposed a simple and efficient modular single-source surface integral equation (SS-SIE) formulation for electromagnetic analysis of arbitrarily connected penetrable and perfectly electrical conductor (PEC) objects in two-dimensional…

Quantitative simulation of electronic structure of solids requires treating local and non-local electron correlations on an equal footing. We present a new ab initio formulation of Green's function embedding which, unlike dynamical…

Thermodynamic and dynamical properties of filling-control metal-insulator transition (MIT) in the Hubbard model are studied by the operator projection method, especially in two dimensions. This is a non-perturbative analytic approach to…

Embedding high-dimensional data into a low-dimensional space is an indispensable component of data analysis. In numerous applications, it is necessary to align and jointly embed multiple datasets from different studies or experimental…

In this work, we derive a multi-fragment real-time extension of projected density matrix embedding theory (pDMET) designed to treat non-equilibrium electron dynamics in strongly correlated systems. As in the previously developed static…

We present a detailed discussion of self-energy embedding theory (SEET) which is a quantum embedding scheme allowing us to describe a chosen subsystem very accurately while keeping the description of the environment at a lower cost. We…

We study quantum field theory on a de Sitter spacetime dS$_{d+1}$ background. Our main tool is the Hilbert space decomposition in irreducible unitary representations of its isometry group $SO(d+1,1)$. As the first application of the Hilbert…

Dynamical mean-field theory (DMFT) maps the local Green's function of the Hubbard model to that of the Anderson impurity model and thus gives an approximate solution of the Hubbard model from the solution of simpler quantum impurity model.…