Real Quantum Mechanics for Molecules

RealQM 3d H20 ground state (1-2d section)

Real Quantum Mechanics RealQM presents a new mathematical model of an atom as a system of one-electron wave functions with non-overlapping supports meeting at a free boundary with details presented on this website. RealQM boils down to a (parameter-free) classical continuum mechanics system of partial differential equations over a common domain in three space dimensions and as such is computable for atoms with any number of electrons. This is to be compared with the standard Schrödinger equation involving 3N space dimensions for a system with N electrons, which is uncomputable already for N>4.

RealQM has now been extended to molecules using a level set method on a fixed grid to capture the free boundary. An example computation of the ground state of a water molecule can be experienced here.

The road to complex molecules is hereby opened with further results to follow.