Related papers: Decomposition and embedding in the stochastic $GW$…
An enhanced static approximation for the electron self energy operator is proposed for efficient calculation of quasiparticle energies. Analysis of the static COHSEX approximation originally proposed by Hedin shows that most of the error…
In this work, we study the quantum entanglement for doubly excited resonance states in helium by using highly correlated Hylleraas type functions to represent such states of the two-electron system. The doubly-excited resonance states are…
A new method is presented for obtaining all-electron results from a pseudopotential calculation. This is achieved by carrying out a localised calculation in the region of an atomic nucleus using the embedding potential method of Inglesfield…
Theoretical descriptions of non equilibrium dynamics of quantum many-body systems essentially employ either (i) explicit treatments, relying on truncation of the expansion of the many-body wave function, (ii) compressed representations of…
The uniform electron gas (UEG) is a cornerstone of density-functional theory (DFT) and the foundation of the local-density approximation (LDA), one of the most successful approximations in DFT. In this work, we extend the concept of UEG by…
We report a linear-scaling random Green's function (rGF) method for large-scale electronic structure calculation. In this method, the rGF is defined on a set of random states to stochastically express the density matrix, and rGF is…
We introduce an alternative route to quasiparticle self-consistent $GW$ calculations ($\mathrm{qs}GW$) on the basis of a Joint Approximate Diagonalization of the one-body $GW$ Green's functions $G(\varepsilon_n^{QP})$ taken at the input…
We perform an exact spherical geometry finite-size diagonalization calculation for the fractional quantum Hall ground state in three different experimentally relevant GaAs-Al_{x}Ga_{1-x}As systems: a wide parabolic quantum well, a narrow…
We study experimentally what is arguably the simplest yet non-trivial colloidal system: two-dimensional clusters of 6 spherical particles bound by depletion interactions. These clusters have multiple, degenerate ground states whose…
Estimating ground state energies of many-body Hamiltonians is a central task in many areas of quantum physics. In this work, we give quantum algorithms which, given any $k$-body Hamiltonian $H$, compute an estimate for the ground state…
A decoupled system of hyperbolic partial differential equations for linear perturbations around any spatially flat FRW universe is obtained for a wide class of perturbations. The considered perturbing energy momentum-tensors can be…
We consider the problem of estimating the energy of a quantum state preparation for a given Hamiltonian in Pauli decomposition. For various quantum algorithms, in particular in the context of quantum chemistry, it is crucial to have energy…
The quantum entanglement for the two electrons in the excited states of the helium-like atom/ions is investigated using the two-electron wave functions constructed by the B-spline basis. As a measure of the spatial (electron-electron…
A Hamiltonian based approach using spatially localized projection operators is introduced to give precise meaning to the chemically intuitive idea of the electronic energy on a quantum subsystem. This definition facilitates the study of…
The magnon Hedin's equations are derived via the Schwinger functional derivative technique, and the resulting self-consistent Green's function method is used to calculate ground state spin patterns and magnetic structure factors for…
Quantum computers can accurately compute ground state energies using phase estimation, but this requires a guiding state that has significant overlap with the true ground state. For large molecules and extended materials, it becomes…
The disorder averaged single-particle Green's function of electrons subject to a time-dependent random potential with long-range spatial correlations is calculated by means of bosonization in arbitrary dimensions. For static disorder our…
A direct orbital optimization method is presented for density functional calculations of excited electronic states using either a real space grid or a plane wave basis set. The method is variational, provides atomic forces in the excited…
The $GW$ approximation has recently gained increasing attention as a viable method for the computation of deep core-level binding energies as measured by X-ray photoelectron spectroscopy (XPS). We present a comprehensive benchmark study of…
The self-energy method for quantum impurity models expresses the correlation part of the self-energy in terms of the ratio of two Green's functions and allows for a more accurate calculation of equilibrium spectral functions than is…