LLNL researchers Tadashi Ogitsu and Eric Schwegler along with Giulia Galli of University of California, Davis, discuss in detail starting from the history of boron research, and the properties of β-boron, as inferred from experiments and the ab-initio theories developed over the last decade.
The Quantum Simulations Group (QSG) specializes in combining state-of-the-art quantum simulation approaches with large-scale computing resources to validate, understand and predict the properties of materials that are relevant to the national security missions of LLNL. The combination of high performance computing with advanced quantum simulations enables the accurate prediction of a wide range of materials properties and opens up the possibility to discover new materials with specific targeted properties or to examine states of matter that are difficult to access experimentally.
- Band offset and dielectric properties of the amorphous Si3N4/Si(001) interface: a first-principles study. T. Anh Pham, T. Li, Huy-Viet Nguyen, S. Shankar, F. Gygi and G. Galli, Appl. Phys. Lett. 102, 241603 (2013).
- Electronic structure of the solvated chloride anion from first principles molecular dynamics. C. Zhang, T. Anh Pham, F. Gygi and G. Galli, J. Chem. Phys. 138, 181102 (2013).
- GW calculations using the spectral decomposition of the dielectric matrix: Verification, validation, and comparison of methods. T. Anh Pham, Huy-Viet Nguyen, D. Rocca and G. Galli, Phys. Rev. B 87, 155148 (2013).
- Path-Integral Monte Carlo Simulation of the Warm Dense Homogeneous Electron Gas. Ethan W. Brown, Bryan K. Clark, Jonathan L. DuBois, and David M. Ceperley, Phys. Rev. Lett. 110, 146405 (2013)
- Ionic current and polarization effect in TlBr. Cedric Rocha Leão and Vincenzo Lordi Phys. Rev. B 87, 081202(R) (2013)
- Enhanced Optical Absorption Due to Symmetry Breaking in TiO2(1–x)S2x Alloys. André Schleife, Patrick Rinke, Friedhelm Bechstedt, and Chris G. Van de Walle, J. Phys. Chem. C 117, 4189 (2013)
- β-Rhombohedral Boron: At the Crossroads of the Chemistry of Boron and the Physics of Frustration. Tadashi Ogitsu, Eric Schwegler, and Giulia Galli, Chemical Reviews (2013)
- Role of Four-Fold Coordinated Titanium and Quantum Confinement in CO2 Reduction at Titania Surface. D. Lee, Y. Kanai, Journal of the American Chemical Society 134, 20266 (2012)
- First-Principles Study of the Infrared Spectra of the Ice Ih (0001) Surface. T. Anh Pham, P. Huang, E. Schwegler, G. Galli, Journal of Physical Chemistry A 116, 9255 (2012)
- Simultaneous Control of Ionic and Electronic Conductivity in Materials: Thallium Bromide Case Study. Cedric Rocha Leão and Vincenzo Lordi, Phys. Rev. Lett. 108, 246604 (2012)
- Stability of dense liquid carbon dioxide. B. Boates, A.M. Teweldeberhan, S.A. Bonev, Proceedings of the National Academy of Sciences 109, 14808 (2012)
- Simultaneous Control of Ionic and Electronic Conductivity in Materials: Thallium Bromide Case Study. C.R. Leao, V. Lordi, Physical Review Letters 108, 246604 (2012)
- Ab initio description of quasiparticle band structures and optical near-edge absorption of transparent conducting oxides. A. Schleife, F. Bechsteft, Journal of Materials Research 27, 2180 (2012)
- Local structural models of complex oxygen-and hydroxyl-rich GaP/InP(001) surfaces. B.C. Wood, T. Ogitsu, E. Schwegler, Journal of Chemical Physics 136, 064705 (2012)