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

The creation of artificial gauge fields in neutral ultracold atom systems has opened the possibility to study the effects of spin-orbit coupling terms in clean environments. This work considers the multi-channel scattering properties of two…

An implementation of estimating the two-to-two $K$-matrix from finite-volume energies based on the L\"uscher formalism and involving a Hermitian matrix known as the "box matrix" is described. The method includes higher partial waves and…

Recent work has shown that it can be advantageous to implement a composite channel that partitions the Hamiltonian $H$ for a given simulation problem into subsets $A$ and $B$ such that $H=A+B$, where the terms in $A$ are simulated with a…

The ground state energy and the free energy of Quantum Local Hamiltonians are fundamental quantities in quantum many-body physics, however, it is QMA-Hard to estimate them in general. In this paper, we develop new techniques to find…

Gravitational wave observatories targeted for compact binary coalescence, such as LIGO and VIRGO, require various theoretical inputs for their efficient detection. One of such inputs are analytical description of binary dynamics at…

In this work, a nonlinear momentum method is introduced to enhance the convergence performance of momentum-based gradient optimization algorithms. Classical momentum methods, such as the Heavy Ball method, can be viewed as a dynamical…

We present time-dependent density functional theory (TDDFT) calculations for single and dimerized Coumarin-343 molecules in order to investigate the quantum mechanical effects of chromophore aggregation in extended systems designed to…

We develop methods for computing the effective action at infinite momentum for $1+1d$ QFTs at finite volume which do not rely on the theory having a Lagrangian description. We do this by taking the infinite momentum limit of equal-time…

A multi-band effective-mass Hamiltonian is derived for lattice-matched semiconductor nanostructures in a slowly varying external magnetic field. The theory is derived from the first-principles magnetic-field coupling Hamiltonian of Pickard…

Starting from the symmetry aspects and tight-binding method in combination with first-principles calculation, we systematically derive the low-energy effective Hamiltonian involving spin-orbit coupling (SOC) for silicene, which is very…

This chapter concerns with the recent development of a new DFT methodology for accurate, reliable prediction of many-electron systems. Background, need for such a scheme, major difficulties encountered, as well as their potential remedies…

We consider a class of Hermitian Hamiltonians with position-dependent mass $H=((m^alpha)p(m^beta)p(m^alpha))/2+\V$ with $2(alpha)+\beta=-1$. We apply these Hamiltonians to different piecewise flat potentials and masses (step, barrier, well…

Molecules can form myriad crystalline polymorphs, each with distinct properties affecting their performance across diverse applications, from pharmaceuticals to functional materials and more. Predicting the thermodynamically most stable…

We present an algorithm and implementation of integral-direct, density-fitted Hartree-Fock (HF) and second-order M{\o}ller-Plesset perturbation theory (MP2) for periodic systems. The new code eliminates the formerly prohibitive storage…

In this work we derive a ready-to-use symmetry invariant expansion of the full-zone 30-band k.p Hamiltonian for the Td point group. In order to find respective parameters, the band structures of III-V materials were calculated within a…

An effective supersymmetric QCD light-front Hamiltonian for hadrons composed of light quarks, which includes a spin-spin interaction between the hadronic constituents, is constructed by embedding superconformal quantum mechanics into AdS…

Simulation of realistic classical mechanical systems is of great importance to many areas of engineering such as robotics, dynamics of rotating machinery and control theory. In this work, we develop quantum algorithms to estimate quantities…

The full-potential linearized augmented-plane wave (FP-LAPW) method is well known to enable most accurate calculations of the electronic structure and magnetic properties of crystals and surfaces. The implementation of atomic forces has…

We have developed a method to systematically compute the form of Rashba- and Dresselhaus-like contributions to the spin Hamiltonian of heterostructures to an arbitrary order in the wavevector k. This is achieved by using the double group…

We present a first-principles method for deriving effective low-energy models of electrons in solids having entangled band structure. The procedure starts with dividing the Hilbert space into two subspaces, the low-energy part ("$d$…