Miguel A. Morales, Jeffrey M. McMahon, Carlo Pierleoni, and David M. Ceperley
Physical Review B, v 87, n 18, p 184107 (9 pp.), 1 May 2013
We examine the influence of the main approximations employed in density functional theory descriptions of the solid phase of molecular hydrogen near dissociation. We consider the importance of nuclear quantum effects on equilibrium properties and find that they strongly influence intramolecular properties, such as bond fluctuations and stability. We demonstrate that the combination of both thermal and quantum effects make a drastic change to the predicted optical properties of the molecular solid, suggesting a limited value to dynamical, e.g., finite-temperature predictions based on classical ions and static crystals. We also consider the influence of the chosen exchange-correlation density functional on the predicted properties of hydrogen, in particular, the pressure dependence of the band gap and the zero-point energy. Finally, we use our simulations to make an assessment of the accuracy of typically employed approximations to the calculation of the Gibbs free energy of the solid, namely the quasi-harmonic approximation for solids. We find that, while the approximation is capable of producing free energies with an accuracy of ≈10 meV, this is not enough to make reliable predictions of the phase diagram of hydrogen from first principles due to the small free energy differences seen between several potential structures for the solid; direct free energy calculations for quantum protons are required in order to make definite predictions
Monday 12/9/2013: ICMT Seminar: "Signature of topological phase transition in superconducting phase of doped topological insulators"
12:00 pm, 190 ESB
Dr. Pouyan Ghaemi, ICMT, University of Illinois Urbana-Champaign
There are no Math/Physics seminars scheduled this week.
Friday 12/13/2013: Condensed Matter Seminar: No Seminar - Finals Week
1:00 pm, 190 Engineering Sciences Bldg - corner Goodwin & Springfield
Professor Philip Phillips has been selected for the Rudranath Capildeo Award for Applied Science and Technology by the Republic of Trinidad and Tobago’s National Institute of Higher Education, Research, Science and Technology (NIHERST). This is the highest scientific honor of this country, presented to a national for outstanding achievements in science and technology, for providing a positive role model to youth, and for contributing to Caribbean scientific heritage.
Information about upcoming workshops will be posted soon.