Related papers: Third-Generation TB-LMTO
This paper is concerned with the efficient numerical treatment of 1D stationary Schr\"odinger equations in the semi-classical limit when including a turning point of first order. For the considered scattering problems we show that the wave…
We present an accurate implementation of total energy calculations into the local density approximation plus dynamical mean-field theory (LDA+DMFT) method. The electronic structure problem is solved through the full potential linear…
The $L$-space conjecture asserts the equivalence, for prime 3-manifolds, of three properties: not being an $L$-space, having a left-orderable fundamental group, and admitting a co-oriented taut foliation. We investigate these properties for…
In numerical relativity simulations with non-trivial matter configurations, one must solve the Hamiltonian and momentum constraints of the ADM formulation for the metric variables in the initial data. We introduce a new scheme based on the…
This paper introduces and analyses the new grid-based tensor approach to approximate solution of the elliptic eigenvalue problem for the 3D lattice-structured systems. We consider the linearized Hartree-Fock equation over a spatial…
The new complete orthonormal sets of -Laguerre type polynomials (-LTP,) are suggested. Using Schr\"odinger equation for complete orthonormal sets of -exponential type orbitals (-ETO) introduced by the author, it is shown that the origin of…
We propose a method to solve the Schr\"odinger equation for systems with static/strong electron correlation using Hamiltonian transformations. Building on our previous work on seniority-zero canonical transformation theory, which seeks a…
We focus on a recently developed generalized pseudospectral method for accurate, efficient treatment of certain central potentials of interest in various branches in quantum mechanics, usually having singularity. Essentially this allows…
Moir\'e superlattices have emerged as a versatile platform for exploring a wide range of ex- otic quantum phenomena. Unlike angstrom-scale materials, the moir\'e length-scale system contains a large number of atoms, and its electronic…
Many correlated metallic materials are described by Landau Fermi-liquid theory at low energies, but for Hund metals the Fermi-liquid coherence scale $T_{\text{FL}}$ is found to be surprisingly small. In this Letter, we study the simplest…
Sympathetic cooling of trapped ions has been established as a powerful technique for manipulation of non-laser-coolable ions (Raizen1992,Waki1992,Bowe1999,Barrett2003). For molecular ions, it promises vastly enhanced spectroscopic…
We present a new method that efficiently solves TO problems and provides a practical pathway to leverage quantum computing to exploit potential quantum advantages. This work targets on large-scale, multi-material TO challenges for…
The ab-initio many-body method suggested in the preceding paper is applied to the 3d transition metals Fe, Co, Ni, and Cu. We use a linearized muffin-tin orbital calculation to determine Bloch functions for the Hartree one-particle…
The multiple scattering method T-matrix (MSTMM) can be used to solve the electromagnetic response of systems consisting of many compact scatterers, retaining a good level of accuracy while using relatively few degrees of freedom, largely…
Within the hyperspherical framework, the solution of the time-independent Schroedinger equation for a n-particle system is divided into two steps, the solution of a Schroedinger like equation in the hyperangular degrees of freedom and the…
We propose the Adaptive Levenberg-Marquardt Third-Order Newton Method (ALMTON) for unconstrained nonconvex optimization, providing the first globally convergent realization of the unregularized third-order Newton method. Unlike the standard…
We consider finite element methods of multiscale type to approximate solutions for two-dimensional symmetric elliptic partial differential equations with heterogeneous $L^\infty$ coefficients. The methods are of Galerkin type and follow the…
The inverse scattering problem of the three-dimensional Schroedinger equation is considered at fixed scattering energy with spherically symmetric potentials. The phase shifts determine the potential therefore a constructive scheme for…
By precisely writing down the matrix element of the local Boltzmann operator, we have proposed a new path integral formulation for quantum field theory and developed a corresponding Monte Carlo algorithm. With current formula, the…
Compton scatter tomography is an emerging technique with attractive applications in several fields in imaging such as non-destructive testing and medical scanning. In this paper, we introduce a novel modality in three dimensions with a…