相关论文: Self-Consistent and Environment-Dependent Hamilton…
A general approach is derived for constructing an effective spin-orbit Hamiltonian for nonmagnetic materials, which is useful for calculating spin-dependent properties near an arbitrary point in momentum space with pseudospin degeneracy.…
We present a non-perturbative framework for deriving effective Hamiltonians that describe low-energy excitations in quantum many-body systems. The method combines block diagonalization based on the Cederbaum--Schirmer--Meyer transformation…
Certain disorder-free Hamiltonians can be non-ergodic due to a \emph{strong fragmentation} of the Hilbert space into disconnected sectors. Here, we characterize such systems by introducing the notion of `statistically localized integrals of…
A first-principles computational method with self-consistent on-site and inter-site Hubbard functionals is able to treat local and non-local Coulomb interactions on an equal footing. To apply the method to understand solids with strong…
The capacity to custom tailor the properties of quantum matter and materials is a central requirement for enlarging their range of possible functionalities. A particularly promising route is the use of driving protocols to engineer specific…
The challenge of simulating many-body models with analogue physical systems requires both experimental precision and very low operational temperatures. Atomically precise placement of dopants in Si permits the construction of nanowires by…
A detailed Linear Combination of Atomic Orbitals (LCAO) tight-binding model is developed for the layered High-Temperature Superconductor cuprates. The band structure of these materials is described using a sigma-band Hamiltonian employing…
In this article we propose and numerically implement a mathematical model for the simulation of three-dimensional semiconductor devices characterized by an heterogeneous material structure. The model consists of a system of nonlinearly…
The emergence of scanning probe and electron beam imaging techniques have allowed quantitative studies of atomic structure and minute details of electronic and vibrational structure on the level of individual atomic units. These microscopic…
For a periodically driven quantum system an effective time-independent Hamiltonian is derived with an eigen-energy spectrum, which in the regime of large driving frequencies approximates the quasi-energies of the corresponding Floquet…
We consider multileg ladders of Rydberg atoms which have been proposed as quantum simulators for the compact Abelian Higgs model (CAHM) in 1+1 dimensions [Y. Meurice, Phys. Rev. D 104, 094513 (2021)] and modified versions of theses…
For selected classes of quantum mechanical Hamiltonians a canonical association of a decay semigroup is presented. The spectrum of the generator of this semigroup is a pure eigenvalue spectrum and it coincides with the set of all…
We introduce a machine learning approach to determine the transition dynamics of silicon atoms on a single layer of carbon atoms, when stimulated by the electron beam of a scanning transmission electron microscope (STEM). Our method is…
This study explores the application of Convolutional Autoencoders (CAEs) for analyzing and reconstructing Scanning Tunneling Microscopy (STM) images of various crystalline lattice structures. We developed two distinct CAE architectures to…
We present a proposal for the realization of entanglement Hamiltonians in one-dimensional critical spin systems with strongly interacting cold atoms. Our approach is based on the notion that the entanglement spectrum of such systems can be…
Rechargeable battery electrodes have highly complex microstructures, consisting of nonuniform electrode particles, tortuous electrolyte channels, and irregular particle-electrolyte interfaces. Moreover, the electrochemical processes involve…
A model subspace configuration interaction method is developed to obtain chemically accurate electron correlations by diagonalising a very compact effective Hamiltonian of realistic molecule. The construction of the effective Hamiltonian is…
Several methods are constructed for large-scale electronic structure calculations. Test calculations are carried out with up to 10^7 atoms. As an application, cleavage process of silicon is investigated by molecular dynamics simulation with…
We investigate sedimentation of model hard sphere-like colloidal dispersions confined in horizontal capillaries using laser scanning confocal microscopy, dynamical density functional theory, and Brownian dynamics computer simulations. For…
An effective Hamiltonian without symmetry restriction has been developed to model the rotational and fine structure of two nearly degenerate electronic states of an open-shell molecule. In addition to the rotational Hamiltonian for an…