Related papers: Random phase approximation with exchange for an ac…
We explore a separable resolution-of-the-identity formalism built on quadratures over limited sets of real-space points designed for all-electron calculations. Our implementation preserves in particular the use of common atomic orbitals and…
We calculate the potential energy surfaces for graphene adsorbed on Cu(111), Ni(111), and Co(0001) using density functional theory and the Random Phase Approximation (RPA). For these adsorption systems covalent and dispersive interactions…
We identify peak and valley structures in the exact exchange-correlation potential of time-dependent density functional theory that are crucial for time-resolved electron scattering in a model one-dimensional system. These structures are…
In the present work we investigate phase correlations by recourse to the Shannon entropy. Using theoretical arguments we show that the entropy provides an accurate measure of phase correlations in any dynamical system, in particular when…
With a transcorrelated Hamiltonian, we perform a many body perturbation (MBPT) calculation on the uniform electron gas in the high density regime. By using a correlation factor optimised for a single determinant Jastrow ansatz, the second…
In this paper we present a new approach how to extract polarization-dependent exchange-correlation energy densities for two-dimensional systems from reference densities and energies of quantum dots provided by exact diagonalization.…
The finite basis set errors for all-electron random-phase approximation (RPA) correlation energy calculations are analyzed for isolated atomic systems. We show that, within the resolution-of-identity (RI) RPA framework, the major source of…
In this paper we develop a theoretical framework which allows us to study excitations of the nucleon. Assuming an effective two-body interaction as a model for low-energy QCD, we derive a relativistic TDHF equation for a many-body system of…
The exchange-correlation hole and potential of the homogeneous electron gas have been investigated within the random-phase approximation, employing the plasmon-pole approximation for the linear density response function. The angular…
We develop the theory for the Adiabatic Raman Photoassociation (ARPA) of ultracold atoms to form ultracold molecules in the presence of scattering resonances. Based on a computational method in which we replace the continuum with a discrete…
We have developed a fully consistent framework for calculations in the Quasiparticle Random Phase Approximation (QRPA) with $NN$ interactions from the Similarity Renormalization Group (SRG) and other unitary transformations of realistic…
In this work we study the correlation energy of the quantized electron gas of uniform density at temperature $T=0$. To do so we utilize methods from classical statistical mechanics. The basis for this is the Feynman path integral for the…
The iterative quasi-particle-random-phase approximation (QRPA) method we previously developed to accurately calculate properties of individual nuclear states is extended so that it can be applied for nuclei with odd numbers of neutrons and…
Many physical properties of small organic molecules are dependent on the current crystal packing, or polymorph, of the material, including bioavailability of pharmaceuticals, optical properties of dyes, and charge transport properties of…
Roles of antinucleon degrees of freedom in the relativistic random phase approximation(RPA) are investigated. The energy-weighted sum of the RPA transition strengths is expressed in terms of the double commutator between the excitation…
In this work we compare previously measured energy barriers over the course of temperature with the results of simulations of the behaviour of the energy barriers. For the measurements the temperature dependent magnetorelaxation method…
In this work we continue and extend our recent work on the correlation energy of the quantized electron gas of uniform density at temperature $T=0$. As before we utilize the methods, properties, and results obtained by means of classical…
The nuclear symmetry energy calculated in the RPA from the pairing plus symmetry force Hamiltonian with equidistant single-nucleon levels is for mass number A=48 approximately proportional to T(T+1.025), where T is the isospin quantum…
A two-component system of penetrable particles interacting via a gaussian core potential is considered, which may serve as a crude model for binary polymer solutions. The pair structure and thermodynamic properties are calculated within the…
A method for increasing the accuracy of configuration interaction (CI) calculations of molecules and other electronic systems is proposed. The energy defect of a given calculation is associated with the electron pair origin of…