相关论文: Third-Generation TB-LMTO

This paper summarises the theory and functionality behind Questaal, an open-source suite of codes for calculating the electronic structure and related properties of materials from first principles. The formalism of the linearised muffin-tin…

The linear combination of atomic orbitals (LCAO) is a standard method for studying solids and molecules, it is also known as the tight$-$binding (TB) method. In most of the implementations only the basis set and the coupling constants are…

The electronic structure of the molecular compound (TTM-TTP)I_3, which exhibits a peculiar intra-molecular charge ordering, has been studied using multi-configuration ab initio calculations. First we derive an effective Hubbard-type model…

We represent low dimensional quantum mechanical Hamiltonians by moderately sized finite matrices that reproduce the lowest O(10) boundstate energies and wave functions to machine precision. The method extends also to Hamiltonians that are…

We present the first full-potential method that solves the fully relativistic 4-component Dirac-Kohn-Sham equation for materials in the solid state within the framework of atom-centered Gaussian-type orbitals (GTOs). Our GTO-based method…

A mixed basis all-electron full-potential method, which uses two kinds of augmented waves, the augmented plane waves and the muffin-tin orbitals simultaneously, in addition to the local orbitals, was proposed by Kotani and van Schilfgaarde…

We propose a systematic procedure for constructing effective lattice fermion models for narrow-band compounds on the basis of first-principles electronic structure calculations. The method is illustrated for the series of transition-metal…

Here, we propose a new modified quantum mechanics and its new algorithms of atomic fine-structure,asymmetric variational method based on hydrogen-like atom orbit. In addition, as we all know, the ab initio calculation of atomic…

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 designed new static spherically symmetric (Bertrand)…

Construction of hybrid atomic orbitals is proposed as the approximate common eigen states of finite first moment matrices. Their hybridization and orientation can be a-priori tunned as per their anticipated neighbourhood. Their Wannier…

We consider the magnetic nonlinear inhomogeneous Schr\"odinger equation $$i\partial_t u -\left(-i\nabla+\frac{\alpha}{|x|^2}(-x_2,x_1)\right)^2 u =\pm|x|^{-\varrho}|u|^{p-1}u,\quad (t,x)\in \mathbb{R}\times \mathbb{R}^2,$$ where…

We study the reliability of the constrained random phase approximation (cRPA) method for the calculation of low-energy effective Hamiltonians by considering multi-orbital lattice models with one strongly correlated "target" band and two…

A practical method to solve cut-off Coulomb problems of two-cluster systems in the momentum space is given. When a sharply cut-off Coulomb force with a cut-off radius $\rho$ is introduced at the level of constituent particles, two-cluster…

We present a new six-parameter family of potentials whose solutions are expressed in terms of the hypergeometric functions 3F2, 2F2 and 1F2. Both the scattering data and the bound states of these potentials are explicitly computed and the…

We introduce novel algorithms for the quantum simulation of molecular systems which are asymptotically more efficient than those based on the Trotter-Suzuki decomposition. We present the first application of a recently developed technique…

We develop a modified semi-classical approach to the approximate solution of Schrodinger's equation for certain nonlinear quantum oscillations problems. At lowest order, the Hamilton-Jacobi equation of the conventional semi-classical…

We perform ab initio electronic structure calculations of the intermetallic compound CeFeGe3 by means of the Tight Binding Linear Muffin-Tin Orbitals-Atomic Sphere Approximation (TB-LMTO-ASA) within the Local Spin Density Approximation…

Links between two well known methods: methods of zero-range and non-overlapped (muffin-tin) potentials are discussed. Some difficulties of the method of zero-range potentials and its possible elimination are discussed. We argue that such…

We embark on computing the longitudinal magnetoconductivity within the semiclassical Boltzmann formalism, where an isotropic triple-point semimetal (TSM) is subjected to collinear electric ($\boldsymbol E $) and magnetic ($\boldsymbol B$)…

We demonstrate how ab initio cluster calculations including the full Coulomb vertex can be done in the basis of the localized, generalized Wannier orbitals which describe the low-energy density functional (LDA) band structure of the…