Related papers: Third-Generation TB-LMTO
From configuration interaction (CI) ab initio calculations, we derive an effective two-orbital extended Hubbard model based on the gerade (g) and ungerade (u) molecular orbitals (MOs) of the charge-transfer molecular conductor (TTM-TTP)I_3…
A general {\it ab-initio} and non-perturbative method to solve the time-dependent Schr\"odinger equation (TDSE) for the interaction of a strong attosecond laser pulse with a general atom, i.e., beyond the models of quasi-one-electron or…
We apply the recently proposed Sample-based Krylov Quantum Diagonalization (SKQD) method to lattice gauge theories, using the Schwinger model with a $\theta$-term as a benchmark. SKQD approximates the ground state of a Hamiltonian,…
The main ideas and some of the most important results of the spherically symmetric self-consistent approach and a number of related theoretical algorithms are presented. These methods make it possible to study low-dimensional…
We present a method to approximately solve general instances of combinatorial optimization problems using the physical dynamics of 3d rotors obeying Landau-Lifshitz-Gilbert dynamics. Conventional techniques to solve discrete optimization…
Solving the time-dependent Schr\"odinger equation is an important application area for quantum algorithms. We consider Schr\"odinger's equation in the semi-classical regime. Here the solutions exhibit strong multiple-scale behavior due to a…
High-order topological insulators (HOTIs), as generalized from topological crystalline insulators (TCIs), are characterized with lower-dimensional metallic boundary states protected by spatial symmetries of a crystal, whose theoretical…
We prove a "splicing formula" for the LMO invariant, which is the universal finite-type invariant of rational homology $3$-spheres. Specifically, if a rational homology $3$-sphere $M$ is obtained by gluing the exteriors of two framed knots…
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…
Bertrand theorem permits closed orbits in 3d Euclidean space only for 2 types of central potentials. These are of Kepler-Coulomb and harmonic oscillator type. Volker Perlick recently extended Bertrand theorem. He designed new static…
This paper is concerned with the problem of recovering third-order tensor data from limited samples. A recently proposed tensor decomposition (BMD) method has been shown to efficiently compress third-order spatiotemporal data. Using the…
This paper concerns the existence of multiple rotating quasi-periodic solutions for second order Hamiltonian systems with sub-quadratic potential. Such solutions have the form $x(t+T)=Qx(t)$ for some orthogonal matrix $Q$. To deal with such…
Achieving chemical accuracy for strongly correlated molecules is a defining milestone for first-generation, fault-tolerant quantum computers, yet the factorial growth of three, four, and six-index tensor contractions in coupled-cluster…
To solve the many-boson Schr\"odinger equation we utilize the Multiconfigurational time-dependent Hartree method for bosons (MCTDHB). To be able to attack larger systems and/or to propagate the solution for longer times, we implement a…
We introduce an algorithm that is simultaneously memory-efficient and low-scaling for applying ab initio molecular Hamiltonians to matrix-product states (MPS) via the tensor-hypercontraction (THC) format. These gains carry over to Krylov…
We investigate the band structure of chromium nitride using the $N$th-order muffin-tin orbitals (NMTO) based downfolding technique. We obtain downfolded Cr $d$ bands including both $e_{g}$ and $t_{2g}$ states and the hopping integrals of…
In tensor completion tasks, the traditional low-rank tensor decomposition models suffer from the laborious model selection problem due to their high model sensitivity. In particular, for tensor ring (TR) decomposition, the number of model…
We consider a two dimensional Kondo lattice model with exchange J and hopping t in which three out of four impurity spins are removed in a regular way. At the particle-hole symmetric point the model may be studied with auxiliary field…
Quantum mechanical calculations require the repeated solution of a Schr\"odinger equation for the wavefunctions of the system. Recent work has shown that enriched finite element methods significantly reduce the degrees of freedom required…
The Kohn-Luttinger envelope-function method is generalized to the case of heterostructures with atomically sharp heterojunctions based on lattice-matched layers of related semiconductors with zinc-blende symmetry. For electron states near…