相关论文: Third-Generation TB-LMTO

In recent years, an increasing attention has been paid to quantum heterostructures with tailored functionalities, such as heterojunctions and quantum matematerials, in which quantum dynamics of electrons can be described by the…

In this work, we derive a closed solution of the Shr$ \ddot{o} $dinger equation for Bohr Hamiltonien within the minimal length formalism. This formalism is inspired by Heisenberg algebra and a generlized uncertainty principle (GUP), applied…

In this communication we have studied the electronic structure, magnetic and optical properties of bcc \fecr alloys in the ferromagnetic phase. We have used the augmented space recursion technique coupled with tight-binding linearized…

The Schr\"odinger-type formalism of the Klein-Gordon quantum mechanics is adapted for the case of the $SL(2,\R)$ spacetime. The free particle case is solved, the results of a recent work are reproduced while all the other, topologically…

To simulate the real- and imaginary-time evolution of a many-electron system on a quantum computer based on the first-quantized formalism, we need to encode molecular orbitals (MOs) into qubit states for typical initial-state preparation.…

In the series of 3d1 t2g perovskites, SrVO3--CaVO3--LaTiO3--YTiO3 the transition-metal d electron becomes increasingly localized and undergoes a Mott transition between CaVO3 and LaTiO3. By defining a low-energy Hubbard Hamiltonian in the…

We have developed the quasiparticle self-consistent GW (QSGW) method based on a recently developed mixed basis all-electron full-potential method (the PMT method), which uses the augmented plane waves (APWs) and the highly localized…

This report discusses two new ideas for using perturbation methods to solve the time-independent Schr\"odinger equation. The first concept begins with rewriting the perturbation equations in a form that is closely related to matrix…

The Hartree-Fock-Rothaan equations are solved for He-like ions using the iterative self-consistent method. New complete and orthonormal sets of exponential-type orbitals are employed as the basis. These orbitals satisfy the orthonormality…

Solution of the discretized Lippmann-Schwinger equation in the spatial frequency domain involves the inversion of a linear operator specified by the scattering potential. To regularize this inevitably ill-conditioned problem, we propose a…

We develop a real-space first-principles method based on density functional theory to investigate orbitronic phenomena in complex materials. Using the Real-Space Linear Muffin-Tin Orbital method within the Atomic Sphere Approximation…

We develop a computationally and numerically efficient method to calculate binding energies and corresponding wave functions of quantum mechanical three-body problems in low dimensions. Our approach exploits the tensor structure of the…

We propose an efficient grassmannian formalism for solution of bi-linear finite-difference Hirota equation (T-system) on T-shaped lattices related to the space of highest weight representations of $gl(K_1,K_2|M)$ superalgebra. The formalism…

We demonstrate cryogenic buffer-gas cooling of gas-phase methyltrioxorhenium (MTO). This molecule is closely related to chiral organometallic molecules where the parity-violating energy differences between enantiomers may be measurable. The…

The one-dimensional (1D) Yang-Gaudin model-an integrable $\delta$-function interacting Fermi gas, serves as a paradigm in quantum many-body physics, encompassing phenomena from spin-charge separation to the Luther-Emery liquid. However, a…

Developing an analytical theory for atomic coherence driven by ultrashort laster pulses has proved to be challenging due to the breakdown of the rotating wave approximation (RWA). In this paper, we present an approximate, closed-form…

For rational homology 3-spheres, there exist two universal finite-type invariants: the Le-Murakami-Ohtsuki invariant and the Kontsevich-Kuperberg-Thurston invariant. These invariants take values in the same space of "Jacobi diagrams", but…

The sliding Luttinger liquids (LL) approach is applied to study fractional topological insulators (FTI). We show that FTI is the low energy fixed point of the theory for realistic spin-orbit and electron-electron interaction. We find that…

We study a twisted Hubbard tube modeling the [CrAs] structure of quasi-one-dimensional superconductors A2Cr3As3 (A = K, Rb, Cs). The molecular-orbital bands emerging from the quasi-degenerate atomic orbitals are exactly solved. An effective…

In earlier papers [3,4,5,6] Gursey et al. showed development of a bilocal baryon-meson field from two quark-antiquark fields. The Hamiltonian in the case of vanishing quark masses was shown to have a very good agreement with experiments…