2007 Summer School on Computational Materials Science Quantum Monte Carlo: From Minerals and Materials to Molecules July 9 –19, 2007 • University of Illinois at Urbana–Champaign http://www.mcc.uiuc.edu/summerschool/2007/qmc/. QMC Studies of Real Systems Neil Drummond.
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2007 Summer School on Computational Materials ScienceQuantum Monte Carlo: From Minerals and Materials to Molecules
July 9 –19, 2007 • University of Illinois at Urbana–Champaign
QMC Studies of Real Systems
TCM Group, Cavendish Laboratory, University of Cambridge
Monday 16th July, 2007
1 10 100 10,000 1,000,000
Number of atoms in simulation
Heart of eternity
Diamond anvil cell
Two electrically neutral, closed-shell atoms
Induced dipole, due to presence of other dipole
Temporary dipole resulting from quantum fluctuation
Gives net attraction
Pressure-conducting medium, e.g. neon
DFT-LDA and DFT-PBE results disagree significantly.
QMC, unlike DFT, gives an accurate description of van der Waals attractions. Unlike the empirical pair potential, QMC is accurate at high pressure.
UV light sensor
Crystals of C26H32.
From Willey et al., PRL 95, 113401.
Convergence of HOMO and LUMO eigenvalues with Gaussian basis set
Solid lines: new phases;
Dashed lines: phases that have been considered previously.
ZPE included in inset.