Related papers: Ab-initio Green's Functions Calculations of Atoms
The ionization potential (IP) of radium monofluoride (RaF) was measured to be 4.969(2)[10] eV, revealing a relativistic enhancement in the series of alkaline earth monofluorides. The results are in agreement with a relativistic…
We discuss recent \emph{ab initio} calculations based on self-consistent Green's function theory. It is found that a simple extension of the formalism to account for two-nucleon scattering outside the model space allows to calculate…
The wavefunction of an incommensurate ground state for a one-dimensional discrete sine-Gordon model -- the Frenkel-Kontorova (FK) model -- at zero temperature is calculated by the quantum Monte Carlo method. It is found that the ground…
Pair atomic density fitting (PADF) is a promising strategy to reduce the scaling with system size of quantum chemical methods for the calculation of the correlation energy like the direct random phase approximation (RPA) or second-order…
Extensive variational computations are reported for the ground state energy of the non-relativistic two-electron atom. Several different sets of basis functions were systematically explored, starting with the original scheme of Hylleraas.…
In numerous astrophysical scenarios, such as core-collapse supernovae and neutron star mergers, as in well as heavy-ion collision experiments, transitions between thermally populated nuclear excited states have been shown to play an…
We present implementation of second- and third-order algebraic diagrammatic construction theory for efficient and accurate computations of molecular electron affinities (EA), ionization potentials (IP), and densities of states…
We give a quasi-polynomial time classical algorithm for estimating the ground state energy and for computing low energy states of quantum impurity models. Such models describe a bath of free fermions coupled to a small interacting subsystem…
An infinite sequence of potential well functions is considered. A trial wavefunction is used with the Schr$\ddot{\text{o}}$dinger equation to obtain an approximate ground state energy for each potential well function. We obtain an…
Density functional calculations on atoms are often used for determining accurate initial guesses as well as generating various types of pseudopotential approximations and efficient atomic-orbital basis sets for polyatomic calculations. To…
A new scheme has been proposed to solve the B.E. condenstates in terms of Green's function approach. It has been shown that the radial wave function of two interacting atoms, moving in a common harmonic oscillator potential modified by an…
A multilevel approach to sample the potential energy surface in a path integral formalism is proposed. The purpose is to reduce the required number of ab initio evaluations of energy and forces in ab initio path integral molecular dynamics…
The combination of the many-body Green's function $GW$ approximation and the Bethe-Salpeter equation (BSE) formalism has shown to be a promising alternative to time-dependent density-functional theory (TD-DFT) for computing vertical…
A numerical study of the Faddeev equation for bosons is made with two-body interactions at or close to the Unitary limit. Separable interactions are obtained from phase-shifts defined by scattering length and effective range. In…
Computing stationary states is an important topic for phase field crystal (PFC) models. Great efforts have been made for energy dissipation of the numerical schemes when using gradient flows. However, it is always time-consuming due to the…
Three methods to describe collective motion, Random Phase Approximation (RPA), Wigner Function Moments (WFM) and the Green's Function (GF) method are compared in detail and their physical content analyzed on an example of a simple model,…
Random phase approximation ground state contains electronic configurations where two (and more) identical electrons can occupy the same molecular spin-orbital violating the Pauli exclusion principle. This overcounting of electronic…
A method is presented for first-principles calculations of inelastic mean free paths and stopping powers in condensed matter over a broad energy range. The method is based on {\it ab initio} calculations of the dielectric function in the…
We discuss a generalization of the dynamical mean field theory (DMFT) for strongly correlated systems close to a Mott transition based on a systematic approximation of the fully irreducible four-point vertex. It is an atomic-limit…
The purpose of this paper is to derive sharp asymptotics of the ground state energy for the heavy atoms and molecules in the relativistic settings, and, in particular, to derive relativistic Scott correction term and also Dirac, Schwinger…