Related papers: Higher dimensional Wannier functions of multi-para…
We introduce a Hamiltonian-based quantum feature extraction method that generates complex features via the dynamics of $k$-local many-body spins Hamiltonians, enhancing machine learning performance. Classical feature vectors are embedded…
Variational wave functions have been a successful tool to investigate the properties of quantum spin liquids. Finding their parent Hamiltonians is of primary interest for the experimental simulation of these strongly correlated phases, and…
We investigate the interplay of band structure topology and localization properties of Wannier functions. To this end, we extend a recently proposed compressed sensing based paradigm for the search for maximally localized Wannier functions…
The multiconfiguration time-dependent Hartree-Fock (MCTDHF) method is formulated for treating the coupled electronic and nuclear dynamics of diatomic molecules without the Born- Oppenheimer approximation. The method treats the full…
Using the Wigner-Vlasov formalism, an exact 3D solution of the Schr\"odinger equation for a scalar particle in an electromagnetic field is constructed. Electric and magnetic fields are non-uniform. According to the exact expression for the…
Many positive electrode materials in lithium ion batteries include transition metals which are difficult to describe by electronic structure methods like density functional theory (DFT) due to the presence of multiple oxidation states. A…
We present a method to compute the Fermi function of the Hamiltonian for a system of independent fermions, based on an exact decomposition of the grand-canonical potential. This scheme does not rely on the localization of the orbitals and…
I propose to use Hamiltonians which contain two-dimensional and three-dimensional kinetic terms for the description of two-dimensional systems in physics. As a model system the evolution of three-dimensional wavefunctions in the presence of…
The construction of the Hamiltonian matrix \textbf{H} is an essential, yet computationally expensive step in \textit{ab-initio} device simulations based on density-functional theory (DFT). In homogeneous structures, the fact that a unit…
In the present letter, we report the extension of our Wannier-function-based ab initio Hartree-Fock approach---meant originally for three-dimensional crystalline insulators---to deal with quasi-one-dimensional periodic systems such as…
Understanding which minimal effective model captures the essential physics of cuprates is a key step towards unraveling the mechanism behind high-$T_c$ superconductivity. Recent measurements of the dynamical spin structure factor (DSF) in…
Fourier analysis on the Boolean hypercube is fundamentally defined as the orthogonal decomposition of the space of pseudo-Boolean functions with respect to the uniform probability measure. In this work, we propose an ANOVA-based…
The multipolar Hamiltonian of quantum electrodynamics (QED) is extensively employed in chemical and optical physics to treat rigorously the interaction of electromagnetic fields with matter. It is also widely used to evaluate intermolecular…
We present an ab initio derivation method for effective low-energy Hamiltonians of material with strong spin-orbit interactions. The effective Hamiltonian is described in terms of the Wannier function in the spinor form, and effective…
Variational approaches are among the most powerful modern techniques to approximately solve quantum many-body problems. These encompass both variational states based on tensor or neural networks, and parameterized quantum circuits in…
We study a system of electrons on a one-dimensional lattice, interacting through the long range Coulomb forces, by means of a variational technique which is the strong coupling analog of the Gutzwiller approach. The problem is thus the…
We introduce an approach to derive realistic Coulomb interaction terms in free standing layered materials and vertical heterostructures from ab-initio modelling of the corresponding bulk materials. To this end, we establish a combination of…
We use the well-known observation that the solutions of Jacobi's differential equation can be represented via non-oscillatory phase and amplitude functions to develop a fast algorithm for computing multi-dimensional Jacobi polynomial…
We analyze the magnetic form factor of Cu$^{2+}$ in low-dimensional quantum magnets by taking the metal-ligand hybridization into account explicitly. In this analysis we use the form of magnetic Wannier orbitals, derived from the…
While density functional theory (DFT) serves as a prevalent computational approach in electronic structure calculations, its computational demands and scalability limitations persist. Recently, leveraging neural networks to parameterize the…