Related papers: Faddeev Random Phase Approximation for Molecules
Electron-phonon interactions are of great importance to a variety of physical phenomena, and their accurate description is an important goal for first-principles calculations. Isolated examples of materials and molecular systems have…
The adiabatic approximation is a natural approach for the description of phenomena induced by low frequency laser radiation because the ratio of the laser frequency to the characteristic frequency of an atom or a molecule is a small…
We present two new quantum algorithms for reaction-diffusion equations that employ the truncated Chebyshev polynomial approximation. This method is employed to numerically solve the ordinary differential equation emerging from the…
Employing the nonequilibrium Green's function method, we develop a fully quantum mechanical model to study the coupled electron-phonon transport in one-dimensional atomic junctions in the presence of a weak electron-phonon interaction. This…
We propose a method that allows for the efficient solution of the three-body Faddeev equations in the presence of infinitely rising confinement interactions. Such a method is useful in calculations of nonrelativistic and especially…
We discuss the analytic and diagrammatic structure of ionization potential (IP) and electron affinity (EA) equation-of-motion coupled-cluster (EOM-CC) theory, in order to put it on equal footing with the prevalent $GW$ approximation. The…
The field of molecular electronics has emerged from efforts to understand electron propagation through single molecules and to use them in electronic circuits. Serving as a testbed for advanced theoretical methods, it reveals a significant…
A measurement of the magnitude of the electric dipole moment of the electron (eEDM) larger than that predicted by the Standard Model (SM) of particle physics is expected to have a huge impact on the search for physics beyond the SM. Polar…
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…
We study the two dimensional three-body problem in the general case of three distinguishable particles interacting through zero-range potentials. The Faddeev decomposition is used to write the momentum-space wave function. We show that the…
Experimental measurements of electron transport properties of molecular junctions are often performed in solvents. Solvent-molecule coupling and physical properties of the solvent can be used as the external stimulus to control electric…
A simple method of variational calculations of the electronic structure of a two-electron atom/ion, primarily near the nucleus, is proposed. The method as a whole consists of a standard solution of a generalized matrix eigenvalue equation,…
We perform a comparative analysis of different computational approaches employed to explore the electronic structure of ultralong-range Rydberg molecules. Employing the Fermi pseudopotential approach, where the interaction is approximated…
We present all the periodic Green function dyadics that enter a description of a 2d array of emitters at the level that includes the electric dipole, magnetic dipole and electric quadrupole moment of each emitter. We find a concise analytic…
A novel approach to solve the Faddeev equation for three-body scattering at arbitrary energies is proposed. This approach disentangles the complicated singularity structure of the free three-nucleon propagator leading to the moving and…
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…
The Green's function method in the \emph{Quasiparticle Time Blocking Approximation} is applied to nuclear excitations in $^{132}$Sn and $^{208}$Pb. The calculations are performed self-consistently using a Skyrme interaction. The method…
A method for the calculation of the damping rate due to electron-hole pair excitation for atomic and molecular motion at metal surfaces is presented. The theoretical basis is provided by Time Dependent Density Functional Theory (TDDFT) in…
By means of a technique, which does not employ partial wave (PW) decompositions, the nucleon-deuteron break-up process is evaluated in the Faddeev scheme, where only the leading order term of the amplitude is considered. This technique is…
In this work we explore the performance of approximations to electron correlation in reduced density-matrix functional theory (RDMFT) and of approximations to the observables calculated within this theory. Our analysis focuses on the…