Related papers: Full Breit Hamiltonian in the Multiwavelets Framew…
An interacting lattice model describing the subspace spanned by a set of strongly-correlated bands is rigorously coupled to density functional theory to enable ab initio calculations of geometric and topological material properties. The…
We start from a six-band model describing the transition-metal t2g orbitals of half-metallic double perovskite systems, such as Sr2FeMoO6, in which only one of the transition metal ions (Fe) contains important intratomic repulsion Ufe. By…
We study the Landau level spectrum of bulk graphene monolayers beyond the Dirac Hamiltonian with linear dispersion. We consider an effective Wannier-like tight-binding model obtained from ab initio calculations, that includes long-range…
The study of band connectivity is a fundamental problem in condensed matter physics. Here, we develop a new method for analyzing band connectivity, which completely solves the outstanding questions of the reducibility and decomposition of…
In the near future, material and drug design may be aided by quantum computer assisted simulations. These have the potential to target chemical systems intractable by the most powerful classical computers. However, the resources offered by…
We derive a general relativistic Hamiltonian valid for both bound and scattering systems by reducing the four-component Dirac equation to a two-component Dirac-Pauli form. Unlike conventional approaches, our formulation includes first-order…
The suboptimal performance of wavelets with regard to the approximation of multivariate data gave rise to new representation systems, specifically designed for data with anisotropic features. Some prominent examples of these are given by…
The representation of solutions of Maxwell's equations as superpositions of scalar wavelets with vector coefficients developed earlier is generalized to wavelets with polarization, which are matrix-valued. The construction proceeds in four…
We introduce a novel \abinitio many-body method designed to compute the properties of nuclei in the continuum. This approach combines well-established techniques, namely the Complex Scaling (CS) and Similarity Renormalization Group (SRG)…
In order to analytically capture and identify peculiarities in the electronic structure of silicene, Weaire-Thorpe(WT) model, a standard model for treating three-dimensional (3D) silicon, is applied to silicene with the buckled 2D…
We introduce a basis set consisting of three-dimensional Deslauriers--Dubuc wavelets and solve numerically the Schr\"odinger equations of H and He atoms and molecules $\mathrm{H}_2$, $\mathrm{H}_2^+$, and $\mathrm{LiH}$ with HF and DFT…
A general algorithm for computing the quadrupole-hyperfine effects in the rovibrational spectra of polyatomic molecules is presented for the case of ammonia (NH$_3$). The method extends the general variational approach TROVE by adding the…
The theory of correlated electron systems is formulated in a form which allows to use as a reference point an ab initio band structure theory (AIBST). The theory is constructed in two steps. As a first step the total Hamiltonian is…
We present a general and efficient approach to compute phase-resolved multidimensional spectra of anharmonic molecular polaritons, based on a semiclassical evolution of the molecular Hamiltonian and cavity field in the large-$\mathcal{N}$…
Recent advancements in the generation of mid-infrared and terahertz laser pulses have enabled us to observe strong-field driven non-perturbative high-harmonic generation (HHG) from semiconductors, dielectrics, and semimetals. HHG has added…
Non-Hermitian random matrices with symplectic symmetry provide examples for Pfaffian point processes in the complex plane. These point processes are characterised by a matrix valued kernel of skew-orthogonal polynomials. We develop their…
This paper aims at proving the fundamental role of a relativistic formulation for quarkonia models. We present a completely covariant description of a two-quark system interacting by the Cornell potential with a Breit term describing the…
We present $\vec{k}$-dependent one-particle spectra and corresponding effective bandstructures for the $2d$ Hubbard model calculated within the dynamical molecular field theory (DMFT). This method has proven to yield highly nontrivial…
We present a theory of the cavity quantum electrodynamics of the graphene cyclotron resonance. By employing a canonical transformation, we derive an effective Hamiltonian for the system comprised of two neighboring Landau levels dressed by…
We introduce a new concept of the so-called {\it composite wavelet transforms}. These transforms are generated by two components, namely, a kernel function and a wavelet function (or a measure). The composite wavelet transforms and the…