相关论文: DFT2kp: effective kp models from ab-initio data

Interacting spins in quantum magnet can cooperate and exhibit exotic states like the quantum spin liquid. To explore the materialization of such intriguing states, the determination of effective spin Hamiltonian of the quantum magnet is…

A constituent parton picture of hadrons with logarithmic confinement naturally arises in weak coupling light-front QCD. Confinement provides a mass gap that allows the constituent picture to emerge. The effective renormalized Hamiltonian is…

We discuss a general and systematic method for obtaining effective Hamiltonians that describe different nonlinear optical processes. The method exploits the existence of a nonlinear deformation of the usual su(2) algebra that arises as the…

We present an exact computation of effective Hamiltonians for an elementary model obtained from the Yukawa theory by going to the limit of bare fermions being infinitely heavy and bare bosons being at rest with respect to the fermions that…

The spectrum of excited states observed in the finite volume of lattice QCD is governed by the discrete symmetries of the cubic group. This finite group permits the mixing of orbital angular momentum quanta in the finite volume. As…

Implicit in the study of magnetic materials is the concept of spin Hamiltonians, which emerge as the low-energy theories of correlation-driven insulators. In order to predict and establish such Hamiltonians for real materials, a variety of…

We extend previous work concerning rest-frame partial-wave mixing in Hamiltonian effective field theory to both elongated and moving systems, where two particles are in a periodic elongated cube or have nonzero total momentum, respectively.…

We reelaborate on a general method for obtaining effective Hamiltonians that describe different nonlinear optical processes. The method exploits the existence of a nonlinear deformation of the su(2) algebra that arises as the dynamical…

We present an efficient algorithm for one- and two-component relativistic exact-decoupling calculations. Spin-orbit coupling is thus taken into account for the evaluation of relativistically transformed (one-electron) Hamiltonian. As the…

The software project kdotpy provides a Python application for simulating electronic band structures of semiconductor devices with $\mathbf{k}\cdot\mathbf{p}$ theory on a lattice. The application implements the widely used Kane model,…

We present the status of on-going calculations of the $K\to\pi l\nu$ and $D\to K(\pi) l\nu$ semileptonic form factors at $q^2=0$. These form factors are important for the determination of the CKM matrix elements $\lvert{V_{us}}\rvert$ and…

We present a method to calculate the Landau levels and the corresponding edge states of two dimensional (2D) crystals using as a starting point their electronic structure as obtained from standard density functional theory (DFT). The DFT…

We propose an electron-phonon parameterization which reliably reproduces the geometry and harmonic frequencies of a real system. With respect to standard electron-phonon models, it adds a "double-counting" correction, which takes into…

This paper presents an $hp$ a posteriori error analysis for the 2D Helmholtz equation that is robust in the polynomial degree $p$ and the wave number $k$. For the discretization, we consider a discontinuous Galerkin formulation that is…

Determining the spin Hamiltonian of a magnetic compound is crucial for understanding its magnetic properties. A standard approach is to derive model parameters from $ab$ $initio$ calculations based on the crystal structure. However, the…

We present a simple and efficient method to optimize within energy minimization the determinantal component of the many-body wave functions commonly used in quantum Monte Carlo calculations. The approach obtains the optimal wave function as…

We derive an effective low-energy Hamiltonian for potassium loaded zeolite A, a unique ferromagnet from non-magnetic elements. We perform ab initio density functional calculations and construct maximally localized Wannier functions for…

The development of machine learning sheds new light on the problem of statistical thermodynamics in multicomponent alloys. However, a data-driven approach to construct the effective Hamiltonian requires sufficiently large data sets, which…

We use the recently calculated two--loop anomalous dimensions of current-current operators, QCD and electroweak penguin operators to construct the effective Hamiltonian for $\Delta S=1$ transitions beyond the leading logarithmic…

The first-principles-based effective Hamiltonian scheme provides one of the most accurate modeling technique for large-scale structures, especially for ferroelectrics. However, the parameterization of the effective Hamiltonian is…