Related papers: Extending the random-phase approximation for elect…
The random phase approximation (RPA) has received a considerable interest in the field of modeling systems where noncovalent interactions are important. Its advantages over widely used density functional theory (DFT) approximations are the…
We report an improved implementation for evaluating the analytical gradients of the random phase approximation (RPA) electron-correlation energy based on atomic orbitals and the localized resolution of identity scheme. The more efficient…
Using the adiabatic connection, we formulate the free energy in terms of the correlation function of a fictitious system, $h_{\lambda}({\bf r},{\bf r}')$, where $\lambda$ determines the interaction strength. To obtain $h_{\lambda}({\bf…
Analytical forces have been derived in the Lagrangian framework for several random phase approximation (RPA) correlated total energy methods based on the range separated hybrid (RSH) approach, which combines a short-range density functional…
With increasing inter-electronic distance, the screening of the electron-electron interaction by the presence of other electrons becomes the dominant source of electron correlation. This effect is described by the random phase approximation…
The many-body theory of interacting electrons poses an intrinsically difficult problem that requires simplifying assumptions. For the determination of electronic screening properties of the Coulomb interaction, the Random Phase…
We construct a reference benchmark set for atomic and molecular random-phase-approximation (RPA) correlation energies in a density functional theory (DFT) framework at the complete basis set limit. This set is used to evaluate the accuracy…
We recently demonstrated a connection between the random phase approximation (RPA) and coupled cluster theory [J. Chem. Phys. 129, 231101 (2008)]. Based on this result, we here propose and test a simple scheme for introducing long-range RPA…
Developing theoretical understanding of complex reactions and processes at interfaces requires using methods that go beyond semilocal density functional theory to accurately describe the interactions between solvent, reactants and…
We present an analytic proof demonstrating the equivalence between the Random Phase Approximation (RPA) to the ground state correlation energy and a ring-diagram simplification of the Coupled Cluster Doubles (CCD) equations. In the CCD…
Practical applications of fragment embedding and closely related local correlation methods critically depend on a judicious choice of a low-level theory to define the local embedding subspace and to capture long-range electrostatic and…
The accuracy of the Faddeev random phase approximation (FRPA) method is tested by calculating the total and ionization energies of a set of light atoms up to Ar. Comparisons are made with the results of coupled-cluster singles and doubles…
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…
In this paper, an alternative method to range-separated linear-response time-dependent density-functional theory and perturbation theory is proposed to improve the estimation of the energies of a physical system from the energies of a…
The Random Phase Approximation (RPA) is a widely employed post Hartree-Fock or DFT method, capable of capturing van der Waal interactions and other dynamic correlation effects at relatively low costs of $\mathcal O(N^3)$ in time and…
We have calculated the correlation energy of the homogeneous electron gas (HEG) and the dissociation energy curves of molecules with covalent bonds from a novel implementation of the adiabatic connection fluctuation dissipation (ACFD)…
Covariant density functional theory, in the framework of self-consistent Relativistic Mean Field (RMF) and Relativistic Random Phase approximation (RPA), is for the first time applied to axially deformed nuclei. The fully self-consistent…
Interpolating the exchange-correlation energy along the density-fixed adiabatic connection of density functional theory is a promising way to build approximations that are not biased towards the weakly correlated regime. These…
We present an accurate local density-functional for electronic-structure calculations within the density functional theory (DFT). The functional is derived by analyzing the structure of the standard perturbative expansion of the correlation…
We investigate the adiabatic approximation to the exact-exchange kernel for calculating correlation energies within the adiabatic-connection fluctuation-dissipation framework of time-dependent density functional theory. A numerical study is…