First principles description of materials at high pressure and temperature using density functional theory and quantum Monte Carlo. Development and application of quantum Monte Carlo methods for strongly correlated materials. Ionic quantum effects in low-Z materials.
Miguel Morales-Silva joined the Physics Division [then named Condensed Matter and Materials Division] in 2010. He earned a double bachelor's degree of science in theoretical physics and mathematics with a specialization in computer science from the University of Puerto Rico at Mayagüez in 2004. In 2009 he earned his PhD in physics from the University of Illinois at Urbana-Champaign, where he worked under the supervision of David Ceperley on quantum Monte Carlo (QMC) methods applied to systems at high pressure. During his graduate studies he was awarded a Stewardship Science Graduate Fellowship for his work on high-pressure hydrogen and helium. He was the recipient of this fellowship for three years during which he participated in a practicum research experience at Lawrence Livermore National Laboratory under the supervision of Eric Schwegler. In 2009 he was a postdoctoral researcher at Rice University in the chemistry department under the supervision of Dr. Gustavo Scuseria. His work involved the study of the electronic structure of systems containing heavy elements using accurate simulation methods like QMC and density functional theory.
- M.A. Morales, C. Pierleoni, E. Schwegler, and D.M. Ceperley, "Evidence for a first-order liquid-liquid
transition in high-pressure hydrogen from ab initio simulations",
PNAS107, 12799 (2010).
- M.A. Morales, C. Pierleoni, and D.M. Ceperley, "Equation of state of metallic hydrogen from coupled electron-ion Monte Carlo simulations",
Phys. Rev. E81, 021202 (2010).
- F. Lin, M.A. Morales, K.T. Delaney, C. Pierleoni, R.M. Martin, and D.M. Ceperley, "Electrical Conductivity of High-Pressure Liquid Hydrogen by Quantum Monte Carlo Methods",
Phys. Rev. Lett.103, 256401 (2009).
- M.A. Morales, E. Schwegler, D. Ceperley, C. Pierleoni, S. Hamel, and K. Caspersen, "Phase separation in hydrogen-helium mixtures at Mbar pressures",
PNAS106, 1324 (2009).
- C. Pierleoni, Delaney KT, M.A. Morales, D.M. Ceperley, and M. Holzmann, "Trial wave functions for high-pressure metallic hydrogen"
Comput. Phys. Commun.179, 89 (2008).