Source: https://qsg.llnl.gov/
Timestamp: 2019-04-22 22:52:38+00:00

Document:
“Electron elevator”, a new mechanism for electronic excitations in irradiated semiconductors"
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.
New research by Lawrence Livermore scientists Eric Schwegler and Ed Lau shows how shock waves can damage membrane proteins in traumatic brain injury patients.
Recent work by QSG members Joel Varley and Vince Lordi establishes a strong correlation between device process conditions, surface chemistry, and electronic structure with the goal of further optimizing the long-term stability and radiation response of TlBr-based detectors.
Lawrence Livermore National Laboratory scientists have found that lithium ion batteries operate longer and faster when their electrodes are treated with hydrogen. Through experiments and calculations, the Livermore team discovered that hydrogen-treated graphene nanofoam electrodes in the LIBs show higher capacity and faster transport.
QSG members Mitchell Ong and Vince Lordi use first principles molecular dynamics to examine the solvation and diffusion of Li ions in different bulk organic Li-ion battery electrolytes. They find that the strength of ion solvation is correlated with the magnitude of its diffusion coefficient.
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.
T. A. Pham, X. Zhang, B. C. Wood, D. Prendergast, S. Ptasinska and T. Ogitsu, Integrating Ab Initio Simulations and X-ray Spectroscopy: Towards A Realistic Description of Oxidized Solid/Liquid Interfaces, J. Phys. Chem. Lett., 9, 194 (2018).
M. Dmitrievska, P. Shea, K. E. Kweon, M. Bercx, J. B. Varley, W. S. Tang, A. V. Skripov, V. Stavila, T. J. Udovic, and B. C. Wood, Carbon incorporation and anion dynamics as synergistic drivers of ultrafast diffusion in superionic LiCB11H12 and NaCB11H12, Adv. Energy Mater., in press (2018).
S. Zhang, B. Militzer, L. Benedict, F. Soubiran, K. Driver, P. Sterne, Path integral Monte Carlo simulations of dense carbon-hydrogen plasmas, J. Chem. Phys. 148, 102318 (2018).
Liu, Y., Wu, J., Hackenberg, K.P., Zhang, J., Wang, Y.M., Yang, Y., Keyshar, K., Gu, J., Ogitsu, T., Vajtai, R., Lou, J., Ajayan, P., Wood, B., and Yakobson, B., Self-optimizing, highly surface-active layered metal dichalcogenide catalysts for hydrogen evolution, Nature Energy, 2(9), 17127 (2017).
J. B. Varley, A. Samanta, V. Lordi, Descriptor-Based Approach for the Prediction of Cation Vacancy Formation Energies and Transition Levels, J. Phys. Chem. Lett. 8 (20), 5059-5063 (2017).
J. B. Varley, X. He, A. Rockett, V. Lordi, Stability of Cd1–x Zn x O y S1–y Quaternary Alloys Assessed with First-Principles Calculations, ACS Applied Materials & Interfaces 9 (7), 5673-5677 (2017).
J. B. Varley, V. Lordi, X. He, A. Rockett, Exploring Cd-Zn-O-S alloys for improved buffer layers in thin-film photovoltaics, Physical Review Materials 1 (2), 025403 (2017).
J. B. Varley, A. Miglio, V. A. Ha, M. J. van Setten, G. Rignanese, G. Hautier, High-Throughput Design of Non-oxide p-Type Transparent Conducting Materials: Data Mining, Search Strategy, and Identification of Boron Phosphide, Chem. Mater., 2017, 29 (6), pp 2568-2573.
T. A. Pham, Y. Ping and G. Galli, Modeling Heterogeneous Interfaces for Solar Water Splitting, Nature Materials, 16, 401 (2017).
R. H. Tunuguntla, R. Y. Henley, Yun-Chiao Yao, T. A. Pham, M. Wanunu, and A. Noy, Enhanced Water Permeability and Tunable Ion Selectivity in Subnanometer Carbon Nanotube Porins, Science, 357, 792 (2017).
Yang, Z.-Y.; Pribram-Jones, A.; Burke, K.; Ullrich, C.A, Direct extraction of excitation energies from ensemble density-functional theory, Phys. Rev. Lett., 119, 033003 (2017).
S. F. Elatresh, W. Cai, N. W. Ashcroft, R. Hoffmann, S. Deemyad, S. A. Bonev, Evidence from Fermi surface analysis for the low-temperature structure of lithium, PNAS (2017): 201701994.
Caro, M., Correa, A. A., Artacho, E., and Caro, A., Stopping power beyond the adiabatic approximation, Sci Rep. 2017; 7: 2618.

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