相关论文: Gradient expansions for the large-coupling strengt…

We study the adiabatic connection that has as weak-coupling expansion the M{\o}ller-Plesset perturbation series, generalizing to the open-shell case previous closed-shell results for the large-coupling limit. We first focus on the hydrogen…

We show that the leading term in the strong-interaction limit of the adiabatic connection that has as weak-interaction expansion the Moeller-Plesset perturbation theory can be fully determined from a functional of the Hartree-Fock density.…

We study numerically the strong-interaction limit of the exchange-correlation functional for neutral atoms and for Bohr atoms as the number of electrons increases. Using a compact representation, we analyse the second-order gradient…

We study in detail the first three leading terms of the large coupling-strength limit of the adiabatic connection that has as weak-interaction expansion the M{\o}ller-Plesset perturbation theory. We first focus on the H atom, both in the…

In recent years, Adiabatic Connection Interpolations developed within Density Functional Theory (DFT) have been found to provide satisfactory performances in the calculation of interaction energies when used with Hartree-Fock (HF)…

The strong-interaction functionals $W_\infty[n]$ and ${W'}_\infty[n]$ play an important role in the adiabatic-connection method of Density Functional Theory. The strictly-correlated electron approach can be used to exactly compute these…

We present a graphical analysis of the adiabatic connections underlying double-hybrid density-functional methods that employ second-order perturbation theory. Approximate adiabatic connection formulae relevant to the construction of these…

We present a general scheme based on nonlinear response theory to calculate the expansion of correlation functions such as the pair-correlation function or the exchange-correlation hole of an inhomogeneous many-particle system in terms of…

A two-parameter extension of the density-scaled double hybrid approach of Sharkas et al. [J. Chem. Phys. 134, 064113 (2011)] is presented. It is based on the explicit treatment of a fraction of multideterminantal exact exchange. The…

Second order M{\o}ller-Plesset perturbation theory (MP2) approximates the exact Hartree-Fock (HF) adiabatic connection (AC) curve by a straight line. Thus by using the deviation of the exact curve from the linear behaviour, we construct an…

The adiabatic connection of density functional theory (DFT) for electronic systems is generalized here to negative values of the coupling strength $\alpha$ (with {\em attractive} electrons). In the extreme limit $\alpha\to-\infty$ a simple…

We have studied the correlation potentials produced by various adiabatic connection models (ACM) for several atoms and molecules. The results have been compared to accurate reference potentials (coupled cluster and quantum Monte Carlo…

We investigate the construction of approximated exchange-correlation functionals by interpolating locally along the adiabatic connection between the weak- and the strong-coupling regimes, focussing on the effect of using approximate…

Here we give detailed derivations and provide additional examples to the main paper: arXiv:0706.0212. In particular, we discuss the scaling behavior of observables like correlation functions and density of excitations. We also analyze…

Approximate exchange-correlation functionals built by modeling in a non-linear way the adiabatic connection (AC) integrand of density functional theory have many attractive features, being virtually parameters-free and satisfying different…

Nonorthogonal multireference methods can predict statically correlated adiabatic energies while providing chemical insight through the combination of diabatic reference states. However, reaching quantitative accuracy using nonorthogonal…

The large-$Z$ asymptotic expansion of atomic energies has been useful in determining exact conditions for corrections to the local density approximation in density functional theory. The correction for exchange is fit well with a leading $Z…

In density functional theory (DFT), the exchange-correlation functional can be exactly expressed by the adiabatic connection integral. It has been noticed that as lambda goes to infinity, the lambda^(-1) term in the expansion of W(lambda)…

We study the effect of electronic interactions on the addition spectra and on the energy level distributions of two-dimensional quantum dots with weak disorder using the self-consistent Hartree-Fock approximation for spinless electrons. We…

Due to technological needs, nanoscale heat management, energy conversion and quantum thermodynamics have become key areas of research, putting heat pumps and nanomotors center stage. The treatment of these particular systems often requires…