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Fractional-charge and fractional-spin errors in range-separated density-functional theory
Bastien Mussard, Julien Toulouse
We investigate fractional-charge and fractional-spin errors in range-separated density-functional theory. Specifically, we consider the range-separated hybrid (RSH) method which co…
Self-consistent double-hybrid density-functional theory using the optimized-effective-potential method
Szymon Smiga, Odile Franck, Bastien Mussard +4
We introduce an orbital-optimized double-hybrid (DH) scheme using the optimized-effective-potential (OEP) method. The orbitals are optimized using a local potential corresponding t…
Dielectric matrix formulation of correlation energies in the Random Phase Approximation (RPA): inclusion of exchange effects
Bastien Mussard, Dario Rocca, Georg Jansen +1
Starting from the general expression for the ground state correlation energy in the adiabatic connection fluctuation dissipation theorem (ACFDT) framework, it is shown that the die…
Gaussian continuum basis functions for calculating high-harmonic generation spectra
Emanuele Coccia, Bastien Mussard, Marie Labeye +4
We explore the computation of high-harmonic generation spectra by means of Gaussian basis sets in approaches propagating the time-dependent Schr{ö}dinger equation. We investigate t…