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New Avenues for Quantum Monte Carlo Techniques

Summary: FOCUS 7
New Avenues for Quantum Monte
Carlo Techniques
D.Alfè*andM.J.Gillan,*DepartmentofEarthSciences, DepartmentofPhysicsand
The Holy Grail of condensed matter physics is the
ability to solve the 78 year old Schrödinger equation
for "real-life" systems. The great difficulty is that the
motions of the electrons in molecules and crystals are
correlated because of the strong repulsion between
their negative charges. The solution of the many-
electron Schrödinger equation (the wavefunction) is
therefore a complicated function of 3N variables,where
N is the number of electrons in the system. A boost to
the field was given by Hohenberg and Kohn (HK) 40
years ago [1],with the introduction of density functional
theory (DFT). They showed that it was possible to
reformulate quantum mechanics in such a way that
the important physical quantity is the electron density,


Source: Alfè, Dario - Departments of Earth Sciences & Physics and Astronomy, University College London


Collections: Physics; Geosciences