Related papers: Third-Generation TB-LMTO
A powerful approach to solve the Coulombic quantum three-body problem is proposed. The approach is exponentially convergent and more efficient than the Hyperspherical Coordinate(HC) method and the Correlation Function Hyperspherical…
The tensor train approximation of electronic wave functions lies at the core of the QC-DMRG (Quantum Chemistry Density Matrix Renormalization Group) method, a recent state-of-the-art method for numerically solving the $N$-electron…
The Rauch-Tung-Striebel (RTS) and the Mayne-Fraser (MF) algorithms are two of the most popular smoothing schemes to reconstruct the state of a dynamic linear system from measurements collected on a fixed interval. Another (less popular)…
The recently introduced local moment approach (LMA) is extended to encompass single-particle dynamics and transport properties of the Anderson impurity model at finite-temperature, T. While applicable to arbitrary interaction strengths,…
A rapid algorithm is derived for the Helmholtz--Hodge decomposition on the surface of the sphere in spherical coordinates. The algorithm uncouples modes of spherical harmonics with different absolute order, writes the conversion as…
This work studies the usage of well-known smoothed total variation regularization for solving an atmospheric tomography problem named as {\em GPS-tomography} in some quasi-Newton methods. That is we solve an unconstrained, convex, smooth…
First-principles electronic structure calculations have been very useful in understanding some of the properties of the new iron-based superconductors. Further explorations of the role of the individual atomic orbitals in explaining various…
The least-squares tensor hypercontraction (LS-THC) approach is a promising method of reducing the high polynomial scaling of wavefunction methods, for example those based on many-body perturbation theory or coupled cluster. Here, we focus…
The ideas of the linear combination of atomic orbitals (LCAO) method, well known from the study of electrons, is extended to the classical wave case. The Mie resonances of the isolated scatterer in the classical wave case, are analogous to…
Low rank orthogonal tensor approximation (LROTA) is an important problem in tensor computations and their applications. A classical and widely used algorithm is the alternating polar decomposition method (APD). In this article, an improved…
The topological Kondo (TK) model has been proposed in solid-state quantum devices as a way to realize non-Fermi liquid behaviors in a controllable setting. Another motivation behind the TK model proposal is the demand to demonstrate the…
Mn3TeO6 (MTO) has been experimentally found to adopt a P21/n structure under high pressure, which exhibits a significantly smaller band gap compared to the atmospheric R-3 phase. In this study, we systematically investigate the magnetism,…
We have developed a multi-orbital approach to compute the electronic structure of a quantum impurity using the non-crossing approximation. The calculation starts with a mean-field evaluation of the system's electronic structure using a…
The importance of Localized Molecular Orbitals in correlation treatments beyond mean-field calculation and in the illustration of chemical bonding can hardly be overstated. However, generation of orthonormal localized occupied MOs is…
A construction of integrable hamiltonian systems associated with different graded realizations of untwisted loop algebras is proposed. Such systems have the form of Euler - Arnold equations on orbits of loop algebras. The proof of…
We present a new radiative transfer method (SPH-M1RT) that is coupled dynamically with smoothed particle hydrodynamics (SPH). We implement it in the (task-based parallel) SWIFT galaxy simulation code but it can be straightforwardly…
A microscopic quantum ideal rotor-model intrinsic Hamiltonian for triaxial rotation is derived from the nuclear Schrodinger equation by applying a rotation operator to a deformed nuclear ground state. This Hamiltonian is obtained only when…
Tensor train (TT) factorization and corresponding TT rank, which can well express the low-rankness and mode correlations of higher-order tensors, have attracted much attention in recent years. However, TT factorization based methods are…
The radial Schrodinger equation for a spherically symmetric potential can be regarded as a one dimensional classical harmonic oscillator with a time-dependent spring constant. For solving classical dynamics problems, symplectic integrators…
In this paper, we introduce the concept of 3-alterfolds with embedded separating surfaces. When the separating surface is decorated by a spherical fusion category, we obtain quantum invariants of 3-alterfold, which is consistent with many…