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AbstractAbstract
[en] We develop an all-electron quantum Monte Carlo (QMC) method for solids that does not rely on pseudopotentials, and use it to construct a primary ultra-high-pressure calibration based on the equation of state of cubic boron nitride. We compute the static contribution to the free energy with the QMC method and obtain the phonon contribution from density functional theory, yielding a high-accuracy calibration up to 900 GPa usable directly in experiment. We compute the anharmonic Raman frequency shift with QMC simulations as a function of pressure and temperature, allowing optical pressure calibration. In contrast to present experimental approaches, small systematic errors in the theoretical EOS do not increase with pressure, and no extrapolation is needed. This all-electron method is applicable to first-row solids, providing a new reference for ab initio calculations of solids and benchmarks for pseudopotential accuracy.
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(c) 2010 The American Physical Society; Country of input: International Atomic Energy Agency (IAEA)
Record Type
Journal Article
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BORON COMPOUNDS, CALCULATION METHODS, ELEMENTARY PARTICLES, ENERGY, EQUATIONS, FERMIONS, LEPTONS, MATHEMATICAL SOLUTIONS, MECHANICS, NITRIDES, NITROGEN COMPOUNDS, NUMERICAL SOLUTION, PHYSICAL PROPERTIES, PNICTIDES, PRESSURE RANGE, PRESSURE RANGE MEGA PA, QUASI PARTICLES, THERMODYNAMIC PROPERTIES, VARIATIONAL METHODS
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