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Electronic transport coefficients from ab initio simulations and application to dense liquid hydrogen
Electronic transport coefficients ab initio simulations liquid hydrogen Plasma Physics
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2012/5/17
Using Kubo's linear response theory, we derive expressions for the frequency-dependent electrical conductivity (Kubo-Greenwood formula), thermopower, and thermal conductivity in a strongly correlated ...
Hydrogen and deuterium in shock wave experiments, ab initio simulations and chemical picture modeling
Hydrogen and deuterium ab initio simulations chemical picture modeling Plasma Physics
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2012/5/17
We present equation of state data of shock compressed hydrogen and deuterium. These have been calculated in the physical picture by using {\it ab initio} molecular dynamics simulations based on finite...
Regularizing binding energy distributions and thermodynamics of hydration. Application to water modeled with classical and ab initio simulations
potential distribution theorem hydration free energy hybrid Monte Carlo vapor-liquid equilibrium
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2011/8/5
Abstract: The high-energy tail of the distribution of solute-solvent interaction energies is poorly characterized for condensed systems, but this tail region is of principal interest in determining th...