Related papers: Configuration interaction approaches for solving q…
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 present a solver for correlated impurity problems out of equilibrium based on a combination of the so-called auxiliary master equation approach (AMEA) and the configuration interaction expansion. Within AMEA one maps the original…
We study the quench dynamics of an Anderson impurity model using the configuration interaction (CI) method. In particular, we focus on the relaxation behavior of the impurity occupation. The system is found to behave very differently in the…
Accurate calculations of strongly correlated materials remain a formidable challenge in condensed matter physics, particularly due to the computational demand of conventional methods. This paper presents an efficient solver for dynamical…
We present a model intended for rapid sampling of ground and excited state potential energy surfaces for first-row transition metal active sites. The method is computationally inexpensive and is suited for dynamics simulations where (1)…
The effect of conduction electron interactions for an Anderson impurity is investigated in one dimension using a scaling approach. The flow diagrams are obtained by solving the renormalization group equations numerically. It is found that…
We test a set of multiconfigurational wavefunction approaches for calculating the ground state electron population for a two-site Anderson model representing a molecule on a metal surface. In particular, we compare (i) a Hartree Fock like…
Generalized quantum impurity models -- which feature a few localized and strongly-correlated degrees of freedom coupled to itinerant conduction electrons -- describe diverse physical systems, from magnetic moments in metals to…
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…
We apply the recently proposed quasi-classical approach for a second quantized many-electron Hamiltonian in Cartesian coordinates [J. Chem. Phys. 137, 154107 (2012)] to correlated nonequilibrium quantum transport. The approach provides…
We present a quantum embedding methodology to resolve the Anderson impurity model in the context of dynamical mean-field theory, based on an extended exact diagonalization method. Our method provides a maximally localized quantum impurity…
Ab initio modeling of electrochemical systems is becoming a key tool for understanding and predicting electrochemical behavior. Development and careful benchmarking of computational electrochemical methods are essential to ensure their…
A recently proposed configuration-interaction based impurity solver is used in combination with the single-site and four-site cluster dynamical mean field approximations to investigate the three-band copper oxide model believed to describe…
Multi-configurational electronic structure theory delivers the most versatile approximations to many-electron wavefunctions, flexible enough to deal with all sorts of transformations, ranging from electronic excitations, to open-shell…
Materials in which electrons occupy interstitial sites as anions are called electrides and exhibit unusual dimensionality-dependent electronic behavior. These properties make electrides attractive for catalysis, transparent conductors, and…
We extend the general formalism discussed in the previous paper [A. B. Culver and N. Andrei, Phys. Rev. B 103, 195106 (2021)] to two models with charge fluctuations: the interacting resonant level model and the Anderson impurity model. In…
In this overview we provide a general introduction to metal-insulator transitions, with focus on specific mechanisms that can localize the electrons in absence of magnetic or charge ordering, and produce well defined quantum critical…
Quantum impurity models describe an atom or molecule embedded in a host material with which it can exchange electrons. They are basic to nanoscience as representations of quantum dots and molecular conductors and play an increasingly…
We study the electronic structure and the magnetic correlations of cyanocobalamin ($C_{63}H_{88}CoN_{14}O_{14}P$) by using the framework of the multi-orbital single-impurity Haldane-Anderson model of a transition metal impurity in a…
The interacting resonant level model (IRLM) is the simplest quantum impurity model to display strongly correlated effects in mesoscopic systems, which triggered its extensive theoretical study. However, to date, there have not been any…