Related papers: Adiabatic connection from accurate wavefunction ca…
The adiabatic connection curve of density functional theory (DFT) is accurately calculated beyond the physical interaction strength for Hooke's atom, two interacting electrons in a harmonic well potential. Extrapolation of the accurate…
Modern density functional theory (DFT) calculations employ the Kohn-Sham (KS) system of non-interacting electrons as a reference, with all complications buried in the exchange-correlation energy (Exc). The adiabatic connection formula gives…
Using an accurate semi-analytic wavefunction for two electron atoms, we construct the external potential for varying strength of electron-electron (e-e) interaction. Using this potential we explicitly calculate the energy of their positive…
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…
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 a new method for realizing the adiabatic connection approach in density functional theory, which is based on combining accurate variational quantum Monte Carlo calculations with a constrained optimization of the ground state…
The adiabatic connection formula of ground-state density functional theory relates the correlation energy to a coupling-constant integral over a purely potential contribution, and is widely used to understand and improve approximations. The…
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…
As density functional theory conventionally assumes that the density of a chosen model system (e.g., the Kohn-Sham system) is the same as the exact one, one might expect that approximations to the exact density introduce supplementary…
The construction of density-functional approximations is explored by modeling the adiabatic connection em locally, using energy densities defined in terms of the electrostatic potential of the exchange-correlation hole. These local models…
An adiabatic-connection fluctuation-dissipation theorem approach based on a range separation of electron-electron interactions is proposed. It involves a rigorous combination of short-range density functional and long-range random phase…
The correlation energy in density functional theory can be expressed exactly in terms of the change in the probability of finding two electrons at a given distance $r_{12}$ (intracule density) when the electron-electron interaction is…
We present here a short and subjective review of methods for calculating charge transfer couplings. Although we mostly focus on Density Functional Theory, we discuss a small subset of semiempirical methods as well as the…
We introduce high-order dynamical decoupling strategies for open system adiabatic quantum computation. Our numerical results demonstrate that a judicious choice of high-order dynamical decoupling method, in conjunction with an encoding…
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…
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)…
Time-dependent density functional theory continues to draw a large number of users in a wide range of fields exploring myriad applications involving electronic spectra and dynamics. Although in principle exact, the predictivity of the…
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…
Nonadiabatic corrections in molecules composed of a few atoms are considered. It is demonstrated that a systematic perturbative expansion around the adiabatic solution is possible, with the expansion parameter being the electron-nucleus…
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…