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- Carnegie Institution for ScienceUS218 papers
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5 papers · 1 filter
Towards accurate orbital-free simulations: a generalized gradient approximation for the non-interacting free energy density functional
Kai Luo, Valentin V. Karasiev, S. B. Trickey
For orbital-free {\it ab initio} molecular dynamics, especially on systems in extreme thermodynamic conditions, we provide the first pseudo-potential-adapted generalized gradient a…
Synthesis of Xenon and Iron/Nickel intermetallic compounds at Earth's core thermodynamic conditions
Elissaios Stavrou, Yansun Yao, Alexander F. Goncharov +5
Although Xe is known to form stable compounds with strong electronegative elements, evidence on the formation of stable compounds with electropositive elements, such as Fe and Ni,…
Low-pressure phase diagram of crystalline benzene from quantum Monte Carlo
Sam Azadi, R. E. Cohen
We study the low-pressure (0 to 10 GPa) phase diagram of crystalline benzene using quantum Monte Carlo (QMC) and density functional theory (DFT) methods. We consider the , $P…
Chemical accuracy from quantum Monte Carlo for the Benzene Dimer
Sam Azadi, R. E. Cohen
We report an accurate study of interactions between Benzene molecules using variational quantum Monte Carlo (VMC) and diffusion quantum Monte Carlo (DMC) methods. We compare these…
Dielectric Anomalies in Crystalline Ice: Indirect Evidence of the Existence of a Liquid-Liquid Critical Point in H2O
Fei Yen, Zhenhua Chi, Adam Berlie +2
The phase diagram of H2O is extremely complex, in particular, it is believed that a second critical point exists deep below the supercooled water (SCW) region where two liquids of…