Related papers: Multiplet ligand-field theory using Wannier orbita…

Using the orbit method we attempt to reveal geometric and algebraic meaning of separation of variables for the integrable systems on coadjoint orbits in an $\mathfrak{sl}(3)$ loop algebra. We consider two types of generic orbits embedded…

In this work we study the two-orbital Hubbard model on a square lattice in the presence of hybridization between nearest-neighbor orbitals and a crystal-field splitting. We use a highly reliable numerical technique based on the density…

We study the form factor of the lowest component of the stress-tensor multiplet away from the origin of the moduli space in the spontaneously broken, aka Coulomb, phase of the maximally supersymmetric Yang-Mills theory for decay into three…

Multi-loop scattering amplitudes constitute a serious bottleneck in current high-energy physics computations. Obtaining new integrand level representations with smooth behaviour is crucial for solving this issue, and surpassing the…

Maximally localized Wannier functions (MLWFs) are widely used to construct first-principles tight-binding models that accurately reproduce the electronic structure of materials. Recently, robust and automated approaches to generate these…

We present an efficient ab initio dynamical mean-field theory (DMFT) implementation for quantitative simulations in solids. Our DMFT scheme employs ab initio Hamiltonians defined for impurities comprising the full unit cell or a supercell…

By the use of complete orthonormal sets of nonrelativistic scalar orbitals introduced by the author in previous papers the new complete orthonormal basis sets for two- and four-component spinor wave functions, and Slater spinor orbitals…

Using the tight-binding method in combination with first-principles calculations, we systematically derive a low-energy effective Hilbert subspace and Hamiltonian with spin-orbit coupling for two-dimensional hydrogenated and halogenated…

The interface electronic structure of correlated LaTiO$_3$/SrTiO$_3$ superlattices is investigated by means of the charge self-consistent combination of the local density approximation (LDA) to density functional theory (DFT) with dynamical…

We investigate the moir\'e band structures and the strong correlation effects in twisted bilayer MoTe$_2$ for a wide range of twist angles, employing a combination of various techniques. Using large-scale first principles calculations, we…

Correlated materials are known to display qualitatively distinct emergent behaviors at low energy. Conveniently, upon absorbing rapid quantum fluctuations, these rich low-energy behaviors can always be effectively described by dressed…

The electronic properties of paramagnetic V_2O_3 are investigated by the ab-initio computational scheme LDA+DMFT(QMC). This approach merges the local density approximation (LDA) with dynamical mean-field theory (DMFT) and uses numerically…

In this work we explore the structure of Clifford algebras and the representations of the algebraic spinors in quantum information theory. Initially we present an general formulation through elements of left minimal ideals in tensor…

A combined approach of first-principles density-functional calculations and the systematic cluster-expansion scheme is presented. The dipole, quadrupole, and Coulomb matrix elements obtained from ab initio calculations are used as an input…

The Grothendieck-Witt ring of a field is known to be a $\lambda$-ring, where the $\lambda$-operations are induced by the exterior powers of bilinear spaces. We give a similar construction on the mixed Grothendieck-Witt ring of a central…

We discuss a maximally localized Wannier function approach for constructing lattice models from first-principles electronic structure calculations, where the effective Coulomb interactions are calculated in the constrained…

We point out that the orbital magnetism has to be taken into account in the description of real 3d-ion compounds. According to the developed by us the Quantum-Atomistic Solid-State (QUASST) theory in compounds containing open…

The quasiparticle band structures of four polytypes 3C, 6H, 4H, and 2H of GaP, GaAs, GaSb, InP, InAs, and InSb are computed with high accuracy including spin-orbit interaction applying a recently developed approximate calculation scheme,…

Thanks to the nearsightedness principle, the low-energy electronic structure of solids can be represented by localized states such as the Wannier functions. Wannier functions are actively being applied to a wide range of phenomena in…

Hubbard-like Hamiltonians are widely used to describe on-site Coulomb interactions in magnetic and strongly-correlated solids, but there is much confusion in the literature about the form these Hamiltonians should take for shells of p and d…