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Torsional potentials of glyoxal, oxalyl halides and their thiocarbonyl derivatives: Challenges for popular density functional approximations
D. Tahchieva, D. Bakowies, R. Ramakrishnan +1
The reliability of popular density functionals was studied for the description of torsional profiles of 36 molecules: glyoxal, oxalyl halides and their thiocarbonyl derivatives. HF…
Machine Learning Modeling of Wigner Intracule Functionals for Two Electrons in One Dimension
Rutvij Vihang Bhavsar, Raghunathan Ramakrishnan
In principle, many-electron correlation energy can be precisely computed from a reduced Wigner distribution function () thanks to a universal functional transformation…
Exact separation of radial and angular correlation energies in two-electron atoms
Anjana R Kammath, Raghunathan Ramakrishnan
Partitioning of helium atom's correlation energy into radial and angular contributions, although of fundamental interest, has eluded critical scrutiny. Conventionally, radial and a…