Related papers: Decomposition and embedding in the stochastic $GW$…
Expressions for the effective Quantum Electrodynamics (QED) Hamiltonian due to self-energy screening (self-energy correction to the electron-electron interaction) are presented. We use the method of the two-time Green's function, which…
The Anderson model for a single impurity coupled to two leads is studied using the $GW$ approximation in the strong electron-electron interaction regime as a function of the alignment of the impurity level relative to the chemical…
We present calculations of the ground and excited state energies of spin defects in solids carried out on a quantum computer, using a hybrid classical/quantum protocol. We focus on the negatively charged nitrogen vacancy center in diamond…
We demonstrate that a machine learning framework based on kernel ridge regression can encode and predict the self-energy of one-dimensional Hubbard models using only mean-field features such as static and dynamic Hartree-Fock quantities and…
We present a study of the two dimensional circular quantum dot model Hamiltonian using a range of quantum chemical ab initio methods. Ground and excited state energies are computed on different levels of perturbation theories including the…
We present an approach for GW calculations of quasiparticle energies with quasi-quadratic scaling by approximating high-energy contributions to the Green's function in its Lehmann representation with effective stochastic vectors. The method…
We propose a scheme for the construction of one-particle Green's function (GF) of an interacting electronic system via statistical sampling on a quantum computer. Although the non-unitarity of creation and annihilation operators for the…
We study the quantum self-organization of a few interacting particles with strong short-range interactions. The physical system is modeled via a 2D Hubbard square lattice model, with a nearest-neighbor interaction term of strength U and a…
An analysis shows that the ground state of the inhomogeneous system of interacting electrons in the static external field, which satisfies the thermodynamic limit, can be consistently described only using the Green function theory based on…
A novel effective Hamiltonian in the subspace of singly occupied states is obtained by applying the Gutzwiller projection approach to a generalized Hubbard model with the interactions between two nearest- neighbor sites. This model provides…
We develop a Green's function approach to quasiparticle excitations of open-shell systems within the GW approximation. It is shown that accurate calculations of the characteristic multiplet structure require a precise knowledge of the self…
We present an embedding scheme for periodic systems that facilitates the treatment of the physically important part (here the unit cell) with advanced electronic-structure methods, that are computationally too expensive for periodic…
The ground and excited state calculations at key geometries, such as the Frank-Condon (FC) and the conical intersection (CI) geometries, are essential for understanding photophysical properties. To compute these geometries on noisy…
We report an exhaustive study of the performance of different variants of Green function methods for the spherium model in which two electrons are confined to the surface of a sphere and interact via a genuine long-range Coulomb operator.…
We present a unified framework for studying Coulomb interactions in arbitrary environments using macroscopic quantum electrodynamics on the basis of the electromagnetic Green's function. Our theory can be used to derive the Coulomb…
Quantum chemistry is one of the important applications of quantum information technology. Especially, an estimation of the energy gap between a ground state and excited state of a target Hamiltonian corresponding to a molecule is essential.…
Novel results for the self-consistent single-particle spectral function and self-energy are presented for non-degenerate one-component Coulomb systems at various densities and temperatures. The GW^0-method for the dynamical self-energy is…
The simulation of molecular electronic structure is an important application of quantum devices. Recently, it has been shown that quantum devices can be effectively combined with classical supercomputing centers in the context of the…
The one-particle Green function of a many-electron system is traditionally formulated within the self-energy picture. A different formalism was recently proposed, in which the self-energy is replaced by a dynamical exchange-correlation…
Near-term quantum computers are expected to facilitate material and chemical research through accurate molecular simulations. Several developments have already shown that accurate ground-state energies for small molecules can be evaluated…