Cohesive energy of ferroelectric material BaTiO3

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Presentation transcript:

Cohesive energy of ferroelectric material BaTiO3 HF orbital DFT/LDA orbital DMC 31.3 +/- 0.3 eV DMC 30.1 +/- 0.3 eV DFT(PW-91): 37.96 eV (20% off) Exp: 31.57 eV

CDMC for optimization of geometries -Scan force along an energy path -Fit to find minimum of force ~10x faster than discrete sampling

CDMC for geometries: optimization of ferroelectric unit cell of BaTiO3 -Fix a=4.00 angstroms -Ti is offset ~.06 A -ferroelectric properties are very sensitive on accuracy of tetragonal lattice const. c Method c (angstroms) DFT(LDA) 3.98 DFT(PBE) 4.08 HF 4.07 DMC 4.05(1) Exp. 4.04 c a