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

We consider a tensor product of two spaces of holomorphic functions on a Hermitian symmetric space of tube type. Then generically this is decomposed into a direct sum of irreducible subrepresentations. In this manuscript, we construct the…

A representation theorem for non-semibounded Hermitian quadratic forms in terms of a (non-semibounded) self-adjoint operator is proven. The main assumptions are closability of the Hermitian quadratic form, the direct integral structure of…

Predicting the compositional phase stability of strongly correlated electron materials is an outstanding challenge in condensed matter physics, requiring precise computations of total energies. In this work, we employ the density functional…

Fluorescence Molecular Tomography (FMT) is a promising technique for non-invasive 3D visualization of fluorescent probes, but its reconstruction remains challenging due to the inherent ill-posedness and reliance on inaccurate or…

Classical Density Functional Theory (DFT) is a statistical-mechanical framework to analyze fluids, which accounts for nanoscale fluid inhomogeneities and non-local intermolecular interactions. DFT can be applied to a wide range of…

A detailed exploration of the $f$-atomic orbital occupancy space for UO$_2$ is performed using a first principles approach based on density functional theory (DFT), employing a full hybrid functional within a systematic basis set.…

Since the ($\beta$-deformed) hermitian one-matrix models can be represented as the integrated conformal field theory (CFT) expectation values, we construct the operators in terms of the generators of the Heisenberg algebra such that the…

The most general operator product expansion in conformal field theory is obtained using the embedding space formalism and a new uplift for general quasi-primary operators. The uplift introduced here, based on quasi-primary operators with…

Recent advances in {matrix-mimetic} tensor frameworks have made it possible to preserve linear algebraic properties for multilinear data analysis and, as a result, to obtain optimal representations of multiway data. Matrix mimeticity arises…

DFT+X methods, such as DFT+U and DFT+DMFT, are important supplements to standard density functional theory when strong on-site Coulomb interactions are present. However, the involvement of external parameters in the underlying model…

The fractional quantum Hall effect remains a captivating area in condensed matter physics, characterized by strongly correlated topological order, which manifests as fractionalized excitations and anyonic statistics. Numerical simulations,…

Site-occupation embedding theory (SOET) is an alternative formulation of density-functional theory (DFT) for model Hamiltonians where the fully-interacting Hubbard problem is mapped, in principle exactly, onto an impurity-interacting…

Adsorbed transition metal atoms can have partially filled $d$- or $f$-shells due to strong on-site Coulomb interaction. Capturing all effects originating from electron correlation in such strongly correlated systems is a challenge for…

It has long been known that two-point functions of conformal field theory (CFT) are nothing but the integral kernels of intertwining operators for two equivalent representations of conformal algebra. Such intertwining operators are known to…

Density-potential functional theory (DPFT) is an alternative formulation of orbital-free density functional theory that may be suitable for modeling the electronic structure of large systems. To date, DPFT has been applied mainly to quantum…

We present a first-principles investigation of the structural, electronic, and magnetic properties of pyrolusite ($\beta$-MnO$_2$) using conventional and extended Hubbard-corrected density-functional theory (DFT+$U$ and DFT+$U$+$V$). The…

We present novel equivalences in random matrix and tensor models between complex and self-adjoint theories with nontrivial quadratic terms in the action, established through an intermediate field representation. More precisely, we show that…

We study the magnetic ordering transition for a system of harmonically trapped ultracold fermions with repulsive interactions in a cubic optical lattice, within a real-space extension of dynamical mean-field theory (DMFT). Using a quantum…

We apply Density Functional Theory (DFT) and the DFT+U technique to study the adsorption of transition metal porphine molecules on atomistically flat Au(111) surfaces. DFT calculations using the Perdew-Burke-Ernzerhof (PBE) exchange…

Topological holography is a conjectured correspondence between the symmetry charges and defects of a $D$-dimensional system with the anyons in a $(D+1)$-dimensional topological order: the symmetry topological field theory (SymTFT).…