Abstract

Quantum mechanics provides the fundamental basis with which we can understand chemistry: the properties of atoms, molecules, and even solids, can in principle be computed from a knowledge of only the fundamental constants. However, it turns out the underlying problem to be solved – namely the many-electron Schrödinger equation – has an extraordinary complexity that defeats all known forms of computation: because of the Pauli principle, many-electron wavefunctions are intrinsically highly nodal functions, which additionally, exhibit a high degree of entanglement between different configurations of electrons. In this talk we will describe a stochastic computational algorithm my group has developed which attacks this problem in a new way. We will show how solutions to the many-electron Schrödinger equation can “emerge” from a stochastic “Game of Life” played in a space of Slater determinants. Examples of the kind of insights into the nature of many-electron wavefunctions that the technique affords will be provided.