2 papers
physics.chem-ph2026
Self-consistent Hessian-level meta-generalized gradient approximation
Pooria Dabbaghi, Juan Maria García Lastra, Piotr de Silva
The -MGGA class of density functionals is formally reformulated as Hessian-level meta-generalized gradient approximations (HL-MGGAs). In contrast to standard meta-GGAs t…
physics.chem-ph2008
Orbital-free effective embedding potential at nuclear cusp
Juan Maria Garcia Lastra, Jakub W. Kaminski, Tomasz A. Wesolowski
A new approach to approximate the kinetic-energy-functional dependent component () of the effective potential in one-electron equations for orbitals embedded…