Related papers: Ab-initio Green's Functions Calculations of Atoms
We explore several random phase approximation (RPA) correlation energy variants within the adiabatic-connection fluctuation-dissipation theorem approach. These variants differ in the way the exchange interactions are treated. One of these…
Ab initio molecular dynamics (AIMD) based on density functional theory (DFT) has become a workhorse for studying the structure, dynamics, and reactions in condensed matter systems. Currently, AIMD simulations are primarily carried out at…
In this paper we shall propose a simple scheme for calculating Green's functions for photons propagating in complex structured dielectrics or other photonic systems. The method is based on an extension of the finite difference time domain…
Generalized gradient approximated (GGA) density functional theory (DFT) typically overestimates polarizability and bond-lengths, and underestimates force constants of covalent bonds. To overcome this problem we show that one can use…
The ground-state correlation energy calculated in the random-phase approximation (RPA) is known to be identical to that calculated using a subset of terms appearing in coupled-cluster theory with double excitations. In particular, this…
Relativistic mean field theory is formulated with the Green's function method in coordinate space to investigate the single-particle bound states and resonant states on the same footing. Taking the density of states for free particle as a…
We propose a Raman spectroscopy technique which is able to probe the one-particle Green's function, the Fermi surface, and the quasiparticles of a gas of strongly interacting ultracold atoms. We give quantitative examples of experimentally…
We present and compare several many-body methods as applied to two-dimensional quantum dots with circular symmetry. We calculate the approximate ground state energy using a harmonic oscillator basis optimized by Hartree-Fock (HF) theory and…
The photoionization cross section $\sigma$, spin-polarization parameters $P$ and $Q$, and the angular-distribution asymmetry parameter $\beta$ are calculated for the $7s$ state of francium for photon energies below 10 eV. Two distinct…
Calculations of ground-state and excited-state properties of materials have been one of the major goals of condensed matter physics. Ground-state properties of solids have been extensively investigated for several decades within the…
Quasiparticle energies and fundamental band gaps in particular are critical properties of molecules and materials. It was rigorously established that the generalized Kohn-Sham HOMO and LUMO orbital energies are the chemical potentials of…
We assess the performance of a recently proposed renormalized adiabatic local density approximation (rALDA) for \textit{ab initio} calculations of electronic correlation energies in solids and molecules. The method is an extension of the…
The particle-particle random phase approximation (pp-RPA) has been shown to be capable of describing double, Rydberg, and charge transfer excitations, for which the conventional time-dependent density functional theory (TDDFT) might not be…
The action of the long-range residual force on the expectation value of observables in the nuclear ground states is evaluated by finding optimal values for the coefficients of the canonical transformation which connects the phonon vacuum…
In principle, the Luttinger-Ward Green's function formalism allows one to compute simultaneously the total energy and the quasiparticle band structure of a many-body electronic system from first principles. We present approximate and exact…
An end-to-end strategy for hybrid quantum-classical computations of Green's functions in many-body systems is presented and applied to the pairing model. The scheme makes explicit use of the spectral representation of the Green's function,…
The renewed Green's function approach to calculating the angular Fock coefficients, $\psi_{k,p}(\alpha,\theta)$ is presented. The final formulas are simplified and specified to be applicable for analytical as well as numerical calculations.…
A method of calculating static moments of excited states and transitions between excited states is formulated for non-magic nuclei within the Green function formalism. For these characteristics, it leads to a noticeable difference from the…
The finite-amplitude method (FAM) is one of the most promising methods for optimizing the computational performance of the random-phase approximation (RPA) calculations in deformed nuclei. In this report, we will mainly focus on our recent…
Density functional theory (DFT) is a widespread and effective tool in electronic structure calculations for ground-state electron systems. Its success has prompted exploration into the use of DFT for non-collective excited states. The delta…