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

Exponentiation of Hamiltonians refers to a mathematical operation to a Hamiltonian operator, typically in the form e^(-i.t.H), where H is the Hamiltonian and t is a time parameter. This operation is fundamental in quantum mechanics,…

The accurate first-principles description of strongly-correlated materials is an important and challenging problem in condensed matter physics. Ab initio downfolding has emerged as a way of deriving compressed many-body Hamiltonians that…

In prior work, the authors developed a method of degenerate perturbation theory about the Ising limit to derive an effective Hamiltonian describing quantum fluctuations in a half-polarized magnetization plateau on the pyrochlore lattice.…

The structural and electronic properties of zinc-blende (ZB) GaAs were calculated within the framework of plane wave density-functional theory (DFT) code JDFTx by using Becke 86 in 2D and PBE exchange correlation functionals from libXC. The…

Developing realistic and precise models of the electronic properties of organic molecular crystals is crucial for understanding the full range of strongly correlated phases that they exhibit. By using \textit{ab initio} model construction…

A key objective of computational solid state physics is to predict electronic properties of periodic materials. However, electronic structure simulations based on density functional theory fail to predict experimental results if…

We define a numerical scheme that allows to approximate a given Hamiltonian by an effective one, by requiring several constraints determined by exact properties of generic ''short range'' Hamiltonians. In this way the standard lattice fixed…

Drawing on experimental data for baryon resonances, Hamiltonian effective field theory (HEFT) is used to predict the positions of the finite-volume energy levels to be observed in lattice QCD simulations of the lowest-lying $J^P=1/2^-$…

We present a simple theory for the description of the single particle excitations in the Kondo lattice model. Thereby we derive an `effective Hamiltonian' which describes the coherent propagation of single particle-like fluctuations on a…

Floquet engineering or coherent time periodic driving of quantum systems has been successfully used to synthesize Hamiltonians with novel properties. In ultracold atomic systems, this has led to experimental realizations of artificial gauge…

In the framework of density functional theory (DFT) simulations of molecules and materials, anharmonic terms of the potential energy surface are commonly computed numerically, with an associated cost that rapidly increases with the size of…

In the present work we have performed an ab initio calculation of vibrational properties of CuTe2O5 by means of density functional theory method. One has compared calculated values with known experimental data on Raman and infrared…

Density matrix downfolding (DMD) is a technique for regressing low-energy effective Hamiltonians from quantum many-body Hamiltonians. One limiting factor in the accuracy of classical implementations of DMD is the presence of…

In this paper we present a fully ab initio Hartree-Fock approach aimed at calculating the static structure factor of crystalline insulators at arbitrary values of momentum transfer. In particular, we outline the computation of the…

We develop new constructions of 2D classical and quantum superintegrable Hamiltonians allowing separation of variables in Cartesian coordinates. In classical mechanics we start from two functions on a one-dimensional phase space, a natural…

The purpose of these lectures is to provide the reader with an idea of how we can probe New Physics with quark flavour observables using effective theory techniques. After giving a concise review of the quark flavour structure of the…

Effective Hamiltonians governing the time evolution in a subspace of unstable states can be found using more or less accurate approximations. A convenient tool for deriving them is the evolution equation for a subspace of state space…

We start from a discussion of the general form and general CP-- and CPT-- transformation properties of the Lee--Oehme--Yang (LOY) effective Hamiltonian for the neutral kaon complex. Next we show that there exists an approximation which is…

We explore how to extract effective dynamics from loop quantum gravity and spinfoams truncated to a finite fixed graph, with the hope of modeling symmetry-reduced gravitational systems. We particularize our study to the 2-vertex graph with…

Based on self-consistent field (SCF) atomic mean-field (amf) quantities, we present two simple, yet computationally efficient and numerically accurate matrix-algebraic approaches to correct both scalar-relativistic \textit{and} spin-orbit…