相关论文: Random-phase-approximation-based correlation energ…

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…

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 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…

We formulate an adiabatic connection for the exchange-correlation energy in terms of pairing matrix fluctuation. This connection opens new channels for density functional approximations based on pairing interactions. Even the simplest…

The widespread use of (generalized) Kohn-Sham density functional theory (KS-DFT) lies in the fact that hierarchical sets of approximations of the exchange-correlation (XC) energy functional can be designed, offering versatile choices to…

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…

The random phase approximation (RPA) is exact for the exchange energy of a many-electron ground state, but RPA makes the correlation energy too negative by about 0.5 eV/electron. That large short-range error, which tends to cancel out of…

In recent work, generalized gradient approximations (GGA's) have been constructed from the energy density of the Airy gas for exchange but not for correlation. We report the random phase approximation (RPA) conventional correlation energy…

We discuss that in the random phase approximation (RPA) the first derivative of the energy with respect to the Green's function is the self-energy in the GW approximation. This relationship allows us to derive compact equations for the RPA…

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…

We present an efficient implementation of the random phase approximation (RPA) for molecular systems within the domain-based local pair natural orbital (DLPNO) framework. With optimized parameters, DLPNO-RPA achieves approximately 99.9%…

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…

In wavefunction-based $\textit{ab-initio}$ quantum mechanical calculations, achieving absolute convergence with respect to the one-electron basis set is a long-standing challenge. In this work, using the random phase approximation (RPA)…

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…

The random phase approximation (RPA) builds in correlations left out by mean-field theory. In full 0-hbar-omega shell-model spaces we calculate the Hartree-Fock + RPA binding energy, and compare it to exact diagonalization. We find that in…

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 study the correlation energy associated with the pair fluctuations in BCS theory. We use a schematic two-level pairing model and discuss the behavior of the correlation energy across shell closures, including the even-odd differences. It…

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…

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…

We determine the correlation energy of BN, SiO$_2$ and ice polymorphs employing a recently developed RPAx (random phase approximation with exchange) approach. The RPAx provides larger and more accurate polarizabilities as compared to the…