相关论文: Projected site-occupation embedding theory

We present a quantum embedding methodology to resolve the Anderson impurity model in the context of dynamical mean-field theory, based on an extended exact diagonalization method. Our method provides a maximally localized quantum impurity…

Frozen Density Embedding Theory (FDET) [Wesolowski {\it Phys. Rev. A} {\bf 77}, 012504 (2008)] provides the interpretation of the eigenvalue equations for an embedded $N'$-electron wavefunction, in which the embedding operator is…

Embedded density functional theory (e-DFT) is used to describe the electronic structure of strongly interacting molecular subsystems. We present a general implementation of the Exact Embedding (EE) method [J. Chem. Phys. 133, 084103 (2010)]…

This article provides the first mathematical analysis of the Density Matrix Embedding Theory (DMET) method. We prove that, under certain assumptions, (i) the exact ground-state density matrix is a fixed-point of the DMET map for…

Within the Composite Operator Method (COM), we report the solution of the Emery model (also known as p-d or three band model), which is relevant for the cuprate high-Tc superconduc- tors. We also discuss the relevance of the often-neglected…

An alternative to Density Functional Theory are wavefunction based electronic structure calculations for solids. In order to perform them the Exponential Wall (EW) problem has to be resolved. It is caused by an exponential increase of the…

One of the goals in the development of large scale electronic structure methods is to perform calculations explicitly for a localised region of a system, while still taking into account the rest of the system outside of this region. An…

The self-energy-functional approach proposed recently is applied to the single-band Hubbard model at half-filling to study the Mott-Hubbard metal-insulator transition within the most simple but non-trivial approximation. This leads to a…

Objective: Inclusion of individualised electrical conductivities of head tissues is crucial for the accuracy of electrical source imaging techniques based on electro/magnetoencephalography and the efficacy of transcranial electrical…

We describe an efficient quantum embedding framework for realistic ab initio density matrix embedding (DMET) calculations in solids. We discuss in detail the choice of orbitals and mapping to a lattice, treatment of the virtual space and…

Computing ground-state properties of molecules is a promising application for quantum computers operating in concert with classical high-performance computing resources. Quantum embedding methods are a family of algorithms particularly…

We construct fixed-point wave functions and exactly solvable commuting-projector Hamiltonians for a large class of bosonic symmetry-enriched topological (SET) phases, based on the concept of equivalent classes of symmetric local unitary…

We extend our density matrix embedding theory (DMET) [Phys. Rev. Lett. 109 186404 (2012)] from lattice models to the full chemical Hamiltonian. DMET allows the many-body embedding of arbitrary fragments of a quantum system, even when such…

This research presents a novel depth estimation algorithm based on a Transformer-encoder architecture, tailored for the NYU and KITTI Depth Dataset. This research adopts a transformer model, initially renowned for its success in natural…

Density matrix embedding theory (DMET) provides a framework to describe ground-state expectation values in strongly correlated systems, but its extension to dynamical quantities is still an open problem. We show one route to obtaining…

Noncollinear (NC) magnetism and spin-orbit coupling (SOC) are indispensable for predictive ab initio materials simulations with pronounced relativistic effects and magnetic frustration, yet they significantly increase the cost of…

The orbital degrees of freedom are of vital importance in explanation of various phenomena. Among them is the orbital-selective Mott transition (OSMT), which is thought to occur in several materials as Ca$_{2-x}$Sr$_x$RuO$_4$ and…

We obtain a general concept of triplet of Hilbert spaces with closed (unbounded) embeddings instead of continuous (bounded) ones. The construction starts with a positive selfadjoint operator $H$, that is called the Hamiltonian of the…

Doping a Mott insulator gives rise to unconventional superconducting correlations. Here we address the interplay between d-wave superconductivity and Mott physics using the two-dimensional Hubbard model with cellular dynamical mean-field…

Partial Differential Equations (PDEs) are fundamental for modeling physical systems, yet solving them in a generic and efficient manner using machine learning-based approaches remains challenging due to limited multi-input and multi-scale…