We construct improved quantum Monte Carlo estimators for the spherically- and system-averaged electron pair density (i.e. the probability density of …

In this paper, an alternative method to range-separated linear-response time-dependent density-functional theory and perturbation theory is proposed …

The present work proposes to use density-functional theory (DFT) to correct for the basis-set error of wave-function theory (WFT). One of the key ide…

We propose a method for obtaining effective lifetimes of scattering electronic states for avoiding the artificially confinement of the wave function …

We present an improved formalism for quantum Monte Carlo calculations of energy derivatives and properties (e.g. the interatomic forces), with a mult…

We introduce an approximation to the short-range correlation energy functional with multide-terminantal reference involved in a variant of range-sepa…

We present a simple and general formalism to compute efficiently the derivatives of a multi-determinant Jastrow-Slater wave function, the local energ…

We present a study of the variation of total energies and excitationenergies along a range-separated adiabatic connection. This connectionlinks the n…

Almost 20% of the ~ 200 different species detected in the interstellar and circumstellar media present a carbon atom linked to nitrogen by a triple b…

Using Green-function many-body theory, we present the details of a formally exact adiabatic-connection fluctuation-dissipation density-functional the…

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 …

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