相关论文: An Anderson Impurity Model for Efficient Sampling …

In order to study electron-transfer mediated chemical processes on a metal surface, one requires not one but two potential energy surfaces (one ground state and one excited state) as in Marcus theory. In this letter, we report that a novel,…

We investigate static and dynamical ground-state properties of the two-impurity Anderson model at half filling in the limit of vanishing impurity separation using the dynamical density-matrix renormalization group method. In the…

We develop several configuration interaction approaches for characterizing the electronic structure of an adsorbate on a metal surface (at least in model form). When one can separate adsorbate from substrate, these methods can achieve a…

Correlated electron physics is intrinsically a multiscale problem, since high-energy electronic states screen the interactions between the correlated electrons close to the Fermi level, thereby reducing the magnitude of the interaction…

We study time-dependent electron transport through an Anderson model. The electronic interactions on the impurity site are included via the self-energy approximations at Hartree-Fock (HF), second Born (2B), GW, and T-Matrix level as well as…

We investigate the effect of assisted hopping in the Anderson impurity model. We use the flow equation method, which, by means of unitary transformations, generates a sequence of Hamiltonians in order to eliminate the assisted hopping…

Accurate description of nonadiabatic dynamics of molecules at metal surfaces involving electron transfer has been a longstanding challenge for theory. Here, we tackle this problem by first constructing high-dimensional neural network…

We compute highly accurate first principle based \textit{ab initio} adiabatic potential energy surfaces (PESs) using State-Averaged Multi-Configurational Self-Consistent Field (SA-MCSCF) followed by internally contracted Multi-Reference…

We present a model for Desorption Induce by (Multiple) Electronic Transitions (DIET/DIMET) based on potential energy surfaces calculated with the Delta Self-Consistent Field extension of Density Functional Theory. We calculate potential…

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 ("$d$…

We propose a way of obtaining effective low energy Hubbard-like model Hamiltonians from ab initio Quantum Monte Carlo calculations for molecular and extended systems. The Hamiltonian parameters are fit to best match the ab initio two-body…

We study the interacting, symmetrically coupled single impurity Anderson model. By employing the nonequilibrium Green's function formalism, we establish an exact relationship between the steady-state charge current flowing through the…

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 propose a simple, robust protocol to prepare a low-energy state of an arbitrary Hamiltonian on a quantum computer or programmable quantum simulator. The protocol is inspired by the adiabatic demagnetization technique, used to cool…

The single-impurity Anderson model has been the focus of theoretical studies of molecular junctions and the single-electron transistor, a nanostructured device comprising a quantum dot that bridges two otherwise decoupled metallic leads.…

A new formalism to calculate electronic states of vacancies in diamond has been developed using many-body techniques.This model is based on prevoius molecular models but does not use configuration interaction and molecular orbital…

We study the ground state phase diagram of the Anderson-Hubbard model with correlated hopping at half filling in one-dimension. The Hamiltonian has a local Coulomb repulsion $U$ and a disorder potential with local energies randomly…

Collisions of atoms and molecules with metal surfaces create electronic excitations in the metal, leading to nonadiabatic energy dissipation, inelastic scattering, and sticking. Mixed quantum-classical molecular dynamics simulation methods,…

In this comparative study we benchmark a recently developed non-adiabatic exchange-correlation potential within time-dependent density functional theory (TDDFT) (Phys.\ Rev.\ Lett.\ {\bf 120}, 157701 (2018)) by (a) validating the transient…

Anderson localization is a quantum phenomenon in which disorder localizes electronic wavefunctions. In this work, we propose a new approach to study Anderson localization based on the density matrix formalism. Drawing an analogy to the…