Related papers: DFT2kp: effective kp models from ab-initio data
We develop a theory to derive effective Floquet Hamiltonians in the weak drive and low-frequency regime. We construct the theory in analogy with band theory for electrons in a spatially-periodic and weak potential, such as occurs in some…
Spin-orbit coupling in organic crystals is responsible for many spin-relaxation phenomena, going from spin diffusion to intersystem crossing. With the goal of constructing effective spin-orbit Hamiltonians to be used in multiscale…
Model Hamiltonians are regularly derived from first-principles data to describe correlated matter. However, the standard methods for this contain a number of largely unexplored approximations. For a strongly correlated impurity model…
We describe a simple scheme to construct a low-energy effective Hamiltonian H_eff for highly correlated systems containing non-metals like O, P or As (O in what follows) and a transition-metal (M) as the active part in the electronic…
Non-leptonic kaon decays are often described through an effective chiral weak Hamiltonian, whose couplings ("low-energy constants") encode all non-perturbative QCD physics. It has recently been suggested that these low-energy constants…
In parallel to the unified construction of relativistic Hamiltonians based solely on physical arguments [J. Chem. Phys. 160, 084111 (2024)], a unified implementation of relativistic wave function methods is achieved here via programming…
A practical method to solve cut-off Coulomb problems of two-cluster systems in the momentum space is given. When a sharply cut-off Coulomb force with a cut-off radius $\rho$ is introduced at the level of constituent particles, two-cluster…
Accurate modeling of driven light-matter interactions is essential for quantum technologies, where natural and synthetic atoms are used to store and process quantum information, mediate interactions between bosonic modes, and enable…
We formulate an ab initio downfolding scheme for electron-phonon coupled systems. In this scheme, we calculate partially renormalized phonon frequencies and electron-phonon coupling, which include the screening effects of high-energy…
In this paper the effective mass approximation and k.p multi-band models, describing quantum evolution of electrons in a crystal lattice, are discussed. Electrons are assumed to move in both a periodic potential and a macroscopic one. The…
While the ground state of magnetic materials is in general well described on the basis of spin density functional theory (SDFT), the theoretical description of finite-temperature and non-equilibrium properties require an extension beyond…
We derive effective Hubbard-type Hamiltonians of $\kappa$-(ET)$_2X$, using an {\em ab initio} downfolding technique, for the first time for organic conductors. They contain dispersions of the highest occupied Wannier-type molecular orbitals…
We propose a new, alternative method for ab-initio calculations of the electronic structure of solids, which has been specifically adapted to treat many-body effects in a more rigorous way than many existing ab-initio methods. We start from…
We show how to perform universal Hamiltonian and adiabatic computing using a time-independent Hamiltonian on a 2D grid describing a system of hopping particles which string together and interact to perform the computation. In this…
The ab-initio many-body method suggested in the preceding paper is applied to the 3d transition metals Fe, Co, Ni, and Cu. We use a linearized muffin-tin orbital calculation to determine Bloch functions for the Hartree one-particle…
We study the properties of time evolution of the $K^{0}-\bar{K}^{0} $ system in spectral formulation. Within the one--pole model we find the exact form of the diagonal matrix elements of the effective Hamiltonian for this system. It appears…
Linear optical networks are devices that turn classical incident modes by a linear transformation into outgoing ones. In general, the quantum version of such transformations may mix annihilation and creation operators. We derive a simple…
We reelaborate on a general method for diagonalizing a wide class of nonlinear Hamiltonians describing different quantum optical models. This method makes use of a nonlinear deformation of the usual su(2) algebra and when some physical…
We introduce HP, an implementation of density-functional perturbation theory, designed to compute Hubbard parameters (on-site $U$ and inter-site $V$) in the framework of DFT+$U$ and DFT+$U$+$V$. The code does not require the use of…
The effective electroweak Hamiltonian in the gradient-flow formalism is constructed for the current-current operators through next-to-next-to-leading order QCD. The results are presented for two common choices of the operator basis. This…