6 citations · 14 across the 6 of their papers we have counts for
6 papers
Accurate and efficient calculation of atomic forces in solids with non-self-consistent hybrid functionals
Damian Contant, Maria Hellgren
Hybrid functionals are routinely employed self-consistently within the generalized Kohn-Sham framework. The evaluation of the nonlocal Fock exchange operator makes hybrid functiona…
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…
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…
Assessing many-body methods on the potential energy surface of the (H) hydrogen dimer
Damian Contant, Michele Casula, Maria Hellgren
The anisotropic potential energy surface of the (H) dimer represents a challenging problem for many-body methods. Here, we determine the potential energy curves of five dif…
Optimized effective potential forces with the plane-wave and pseudopotential method
Damian Contant, Maria Hellgren
The optimized effective potential (OEP) approach has so far mainly been used in benchmark studies and for the evaluation of band gaps. In this work, we extend the application of th…
High-pressure II-III phase transition in solid hydrogen: Insights from state-of-the-art ab initio calculations
Maria Hellgren, Damian Contant, Thomas Pitts +1
The high-pressure II-III phase transition in solid hydrogen is investigated using the random phase approximation and diffusion Monte Carlo. Good agreement between the methods is fo…