Spherical potential functional theory
Á. Nagy
Abstract
According to a recent theorem of Theophilou [J. Chem. Phys. 149, 074104 (2018)], a set of spherically symmetric densities determines uniquely the external potential in molecules and solids. This theorem leads to a fresh formulation of density functional theory. However, a "set-representability problem" arises: does a density exist for a given set of spherically symmetric densities? This representability problem is now solved using the potential instead of the density as a basic variable.
Topics & Concepts
Density functional theorySet (abstract data type)Functional theoryMathematicsPhysicsPotential theoryClassical mechanicsTheoretical physicsQuantum mechanicsComputer scienceProgramming languageChemical Thermodynamics and Molecular StructureComputational Drug Discovery MethodsCrystallography and molecular interactions