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cond-mat.mtrl-sci2025
Atomic forces from correlation energy functionals based on the adiabatic-connection fluctuation-dissipation theorem
Damian Contant, Maria Hellgren
We extend the capabilities of correlation energy functionals based on the adiabatic-connection fluctuation-dissipation theorem by implementing the analytical atomic forces within t…
cond-mat.mtrl-sci2025
Self-consistent random phase approximation and optimized hybrid functionals for solids
Thomas Pitts, Damian Contant, Maria Hellgren
The random phase approximation (RPA) and the approximation share the same total energy functional but RPA is defined on a restricted domain of Green's functions determined by…