Quantum Chemical Games of Life

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• Professor Ali Alavi, Department of Chemistry
• Sunday 02 March 2014, 16:30-17:20
• Winstanley Lecture Theatre.

If you have a question about this talk, please contact Trinity College Science Society.

Part of the TCSS Symposium

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.

This talk is part of the Trinity College Science Society (TCSS) series.

This talk is included in these lists:

• Chris Davis' list
• Guy Emerson's list
• Trinity College Science Society (TCSS)
• Winstanley Lecture Theatre
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