Direct quantum simulation of self irradiated silicon by Alfredo Correa shows a mechanism of electron excitations by which a gap state ferries electrons from the valence to conduction band.
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.
- Defects, entropy, and the stabilization of alternative phase boundaries in battery electrode particles. T.W. Heo, M. Tang, L.-Q. Chen, and B.C. Wood, Advanced Energy Materials, 1501759 (2016)
- Solvent-directed solgel assembly of 3-dimensional graphene-tented metal oxides with strong disparities in synergistic lithium storage. J. Ye, Y. An, E. Montalvo, P. Campbell, M. Worsley, I. Tran, Y. Liu, B.C. Wood, J. Biener, H. Jiang, M. Tang, Y.M. Wang, J. Mater. Chem. A, in press (2016)
- Shock Wave-Induced Damage of a Protein by Void Collapse. E. Y. Lau, M. L. Berkowitz, E. Schwegler, Biophysical Journal 110, 147 (2016)
- Electron Elevator: Excitations across the Band Gap via a Dynamical Gap State. A. Lim, W. M. C. Foulkes, A. P. Horsfield, D. R. Mason, A. Schleife, E. W. Draeger, and A. A. Correa, Phys. Rev. Lett. 116, 043201 (2016).
- Combinatorial search for high-activity hydrogen catalysts based on transition-metal-embedded graphitic carbons. W.I. Choi, B.C. Wood, E. Schwegler, and T. Ogitsu, Adv. Energy Mater. 5, 1501423 (2015)
- Methods of photoelectrode characterization with high spatial and temporal resolution. D.V. Esposito, J.B. Baxter, J. John, N.S. Lewis, T.P. Moffat, T. Ogitsu, G. O’Neil, T.A. Pham, A.A. Talin, J. Valazquez, B.C. Wood, Energy Environ. Sci. 8, 2863 (2015)
- Electronic Energy Levels and Band Alignment for Aqueous Phenol and Phenolate from First-Principles. D. Opalka, T. A. Pham, G. Galli and M. Sprik, J. Phys. Chem. B, 119, 9651 (2015)
- Origins of optical absorption characteristics of Cu2+ complexes in aqueous solutions. S. R. Qiu, B.C. Wood, P.R. Ehrmann, S.G. Demos, P.E. Miller, K.I. Schaffers, T.I. Suratwala, R. Brow, Phys. Chem. Chem. Phys. 17, 18857 (2015)
- The effect of the morphology of supported subnanometer Pt clusters on the first and key step of CO2 photoreduction. C.-T. Yang, B. C. Wood, V. R. Bhethanabotla, B. Joseph, Phys. Chem. Chem. Phys. 17, 25379 (2015)
- Phase-field modeling of diffusional phase behaviors of solid surfaces: A case study of phase-separating LiXFePO4 electrode particles. T. W. Heo, L. -Q. Chen, B. C. Wood, B.C. Comp. Mater. Sci. 108, 323 (2015)
- Capacitive charge storage at an electrified interface investigated via direct first-principles simulations. M. D. Radin, T. Ogitsu, M. Otani, J. Biener, B. C. Wood, Phys. Rev. B 91, 125415 (2015)