相关论文: Third-Generation TB-LMTO

In this work we analyze a class of Moir\'e models consisting of an active honeycomb monolayer such as graphene or a hexagonal transition-metal dichalcogenide (TMD) on top of a substrate, in which the K and K' valleys of the active layer are…

We present an efficient quasi-Newton orbital solver optimized to reduce the number of gradient (Fock matrix) evaluations. The solver optimizes orthogonal orbitals by sequences of unitary rotations generated by the (preconditioned)…

We present a new approach to real-space multiple-scattering theory for molecules and clusters, based on the two-potential (distorted-wave) Lippmann-Schwinger equation formalism. Our approach uses a recently developed form [D. L. Foulis,…

By exploiting the hidden algebraic structure of the Schrodinger Hamiltonian, namely the sl(2), we propose a unified approach of generating both exactly solvable and quasi-exactly solvable quantum potentials. We obtain, in this way, two new…

Using $t_{2g}$ Wannier-functions, a low-energy Hamiltonian is derived for orthorhombic $3d^{1}$ transition-metal oxides. Electronic correlations are treated with a new implementation of dynamical mean-field theory for non-cubic systems.…

We discuss a method based on a segmentary approximation of solutions of the Schr\"odinger by quadratic splines, for which the coefficients are determined by a variational method that does not require the resolution of complicated algebraic…

We prove existence and multiplicity of Cantor families of small amplitude time periodic solutions of completely resonant Klein-Gordon equations on the sphere $\mathbb{S}^3$ with quadratic, cubic and quintic nonlinearity, regarded as toy…

A global solution of the Schr\"odinger equation for explicitly time-dependent Hamiltonians is derived by integrating the non-linear differential equation associated with the time-dependent wave operator. A fast iterative solution method is…

Several puzzling aspects of interplay of the experimental lattice distortion and the the magnetic properties of four narrow $t_{2g}$-band perovskite oxides (YTiO$_3$, LaTiO$_3$, YVO$_3$, and LaVO$_3$) are clarified using results of…

We propose a novel algorithm with a modified Tucker decomposition for tensor network that allows for efficiently and precisely calculating the ground state and thermodynamic properties of two-dimensional (2D) quantum spin lattice systems,…

This paper introduces and analyses the new grid-based tensor approach for approximate solution of the eigenvalue problem for linearized Hartree-Fock equation applied to the 3D lattice-structured and periodic systems. The set of localized…

Hamiltonian simulation represents an important module in a large class of quantum algorithms and simulations such as quantum machine learning, quantum linear algebra methods, and modeling for physics, material science and chemistry. One of…

We derive in the present work topological photonic states purely based on silicon, a conventional dielectric material, by deforming a honeycomb lattice of silicon cylinders into a triangular lattice of cylinder hexagons. The photonic…

We present a new linear scaling method for the energy minimization step of semiempirical and first-principles Hartree-Fock and Kohn-Sham calculations. It is based on the self-consistent calculation of the optimum localized orbitals of any…

Transverse magnetic (TM) scattering of an electromagnetic wave from a periodic dielectric diffraction grating can mathematically be described by a volume integral equation. This volume integral equation, however, in general fails to feature…

We introduce a new class of moir\'e systems and materials based on monolayers with triangular lattices and low-energy states at the M points of the Brillouin zone. These M-point moir\'e materials are fundamentally distinct from those…

A microscopic quantum ideal rotor-model Hamiltonian (distinct from that of Bohr's rotational model) is derived for a rotation about a single axis by applying a dynamic rotation operator to the deformed nuclear ground-state wavefunction. It…

We have examined a method of direct extraction of accurate tight-binding parameters from an ab-initio band-structure calculation. The linear muffin-tin potential method, in its full-potential implementation, has been used to provide the…

Owing to the advances in computational techniques and the increase in computational power, atomistic simulations of materials can simulate large systems with higher accuracy. Complex phenomena can be observed in such state-of-the-art…

In this paper, we propose and analyse a novel third-order low-regularity trigonometric integrator for the semilinear Klein-Gordon equation with non-smooth solution in the $d$-dimensional space, where $d=1,2,3$. The integrator is constructed…