Quantum Simulations Group

The Quantum Simulations Group

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.

Recent Publications

Marius Millot, Sebastien Hamel, J. Ryan Rygg, Peter M. Celliers, Gilbert W. Collins, Federica Coppari, Dayne E. Fratanduono, Raymond Jeanloz, Damian C. Swift and Jon H. Eggert, Experimental evidence for superionic water ice using shock compression, Nature Physics (2018)
A. Gaiduk, T. A. Pham, M. Govoni, F. Paesani and G. Galli, Electron Affinity of Liquid Water, Nature Communications 9, 247 (2018)
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.

Quantum Simulations Group

“Electron elevator”, a new mechanism for electronic excitations in irradiated semiconductors"

LLNL team demonstrates protein damage by shock waves in traumatic brain injury patients

Effect of chlorination on the TlBr band edges for improved room temperature radiation detectors

Using hydrogen to enhance lithium ion batteries

Lithium Ion Solvation and Diffusion in Bulk Organic Electrolytes

The Quantum Simulations Group

Recent Publications