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

2021:

Dive, A., Varley, J. and Banerjee, S., 2021. In 2 O 3− Ga 2 O 3 Alloys as Potential Buffer Layers in Cd Te Thin-Film Solar Cells. Physical Review Applied, 15(3), p.034028.
Frodason, Y.K., Zimmermann, C., Verhoeven, E.F., Weiser, P.M., Vines, L. and Varley, J.B., 2021. Multistability of isolated and hydrogenated Ga–O divacancies in β− Ga 2 O 3. Physical Review Materials, 5(2), p.025402.
Swallow, J.E., Palgrave, R.G., Murgatroyd, P.A., Regoutz, A., Lorenz, M., Hassa, A., Grundmann, M., von Wenckstern, H., Varley, J.B. and Veal, T.D., 2021. Indium Gallium Oxide Alloys: Electronic Structure, Optical Gap, Surface Space Charge, and Chemical Trends within Common-Cation Semiconductors. ACS applied materials & interfaces, 13(2), pp.2807-2819.
Mehmedović, Z., Wei, V., Grieder, A., Shea, P., Wood, B.C. and Adelstein, N., 2021. Impacts of vacancy-induced polarization and distortion on diffusion in solid electrolyte Li3OCl. Philosophical Transactions of the Royal Society A, 379(2211), p.20190459.
Snider, J.L., Mattox, T.M., Liu, Y.S., Wan, L.F., Wijeratne, P., Allendorf, M.D., Stavila, V., Wood, B.C. and Klebanoff, L.E., 2021. The influence of LiH and TiH2 on hydrogen storage in MgB2 II. XPS study of surface and near-surface phenomena. International Journal of Hydrogen Energy.
Snider, J.L., Liu, Y.S., Sawvel, A.M., Wan, L.F., Stavila, V., Mattox, T.M., Wijeratne, P., Allendorf, M.D., Wood, B.C. and Klebanoff, L.E., 2021. The influence of LiH and TiH2 on hydrogen storage in MgB2 I: Promotion of bulk hydrogenation at reduced temperature. International Journal of Hydrogen Energy.
Stavila, V., Li, S., Dun, C., Marple, M.A., Mason, H.E., Snider, J.L., Reynolds III, J.E., El Gabaly, F., Sugar, J.D., Spataru, C.D. and Zhou, X., 2021. Defying Thermodynamics: Stabilization of Alane Within Covalent Triazine Frameworks for Reversible Hydrogen Storage. Angewandte Chemie.
Kim, K., Park, D., Jung, H.G., Chung, K.Y., Shim, J.H., Wood, B.C. and Yu, S., 2021. Material Design Strategy for Halide Solid Electrolytes Li3MX6 (X= Cl, Br, and I) for All-Solid-State High-Voltage Li-Ion Batteries. Chemistry of Materials.
Kim, D., Koh, J., Kang, S., Heo, T.W., Wood, B.C., Cho, E.S. and Han, S.M., 2021. Chemomechanical effect of reduced graphene oxide encapsulation on hydrogen storage performance of Pd nanoparticles. Journal of Materials Chemistry A, 9(19), pp.11641-11650.
Koshy, D.M., Akhade, S.A., Shugar, A., Abiose, K., Shi, J., Liang, S., Oakdale, J.S., Weitzner, S.E., Varley, J.B., Duoss, E.B. and Baker, S.E., 2021. Chemical Modifications of Ag Catalyst Surfaces with Imidazolium Ionomers Modulate H2 Evolution Rates during Electrochemical CO2 Reduction. Journal of the American Chemical Society, 143(36), pp.14712-14725.
Quashie, E.E., Andrade, X. and Correa, A.A., 2021. Directional dependency of electronic stopping in nickel, projectile’s excited charge state and momentum transfer. The European Physical Journal D, 75(11), pp.1-12.
Kohanoff, J., Correa, A.A., Gribakin, G., Johnston, C. and Saúl, A., 2021. Radioactive decay of $$\mathrm {{}^{90} Sr} $$90 Sr in cement: a non-equilibrium first-principles investigation. The European Physical Journal D, 75(9), pp.1-9.
Weitzner, S.E., Akhade, S.A., Kashi, A.R., Qi, Z., Buckley, A.K., Huo, Z., Ma, S., Biener, M., Wood, B.C., Kuhl, K.P. and Varley, J.B., 2021. Evaluating the stability and activity of dilute Cu-based alloys for electrochemical CO2 reduction. The Journal of Chemical Physics, 155(11), p.114702.
Koshy, D.M., Akhade, S.A., Shugar, A., Abiose, K., Shi, J., Liang, S., Oakdale, J.S., Weitzner, S.E., Varley, J.B., Duoss, E.B. and Baker, S.E., 2021. Chemical Modifications of Ag Catalyst Surfaces with Imidazolium Ionomers Modulate H2 Evolution Rates during Electrochemical CO2 Reduction. Journal of the American Chemical Society, 143(36), pp.14712-14725.
Roychoudhury, Subhayan, Zengqing Zhuo, Ruimin Qiao, Liwen Wan, Yufeng Liang, Feng Pan, Yi-de Chuang, David Prendergast, and Wanli Yang. Controlled Experiments and Optimized Theory of Absorption Spectra of Li Metal and Salts. ACS applied materials & interfaces 13, no. 38 (2021): 45488-45495.
Akhade, S.A., Jayathilake, B.S., Weitzner, S.E., Eshelman, H.V., Hamilton, J., Feaster, J.T., Wakerley, D.W., Wang, L., Lamaison, S., Lee, D.U. and Hahn, C., 2021. Electrolyte-guided design of electroreductive CO coupling on copper surfaces. ACS Applied Energy Materials, 4(8), pp.8201-8210.
Wood, B.C., Varley, J.B., Kweon, K.E., Shea, P., Hall, A.T., Grieder, A., Ward, M., Aguirre, V.P., Rigling, D., Lopez Ventura, E. and Stancill, C., 2021. Paradigms of frustration in superionic solid electrolytes. Philosophical Transactions of the Royal Society A, 379(2211), p.20190467.
Xu, X., Kweon, K.E., Keuleyan, S., Sawvel, A., Cho, E.J. and Orme, C., 2021. Rapid In Situ Ligand‐Exchange Process Used to Prepare 3D PbSe Nanocrystal Superlattice Infrared Photodetectors. Small, p.2101166.
Goldman, N., Kweon, K.E., Sadigh, B., Heo, T.W., Lindsey, R.K., Pham, C.H., Fried, L.E., Aradi, B., Holliday, K., Jeffries, J.R. and Wood, B.C., 2021. Semi-Automated Creation of Density Functional Tight Binding Models through Leveraging Chebyshev Polynomial-Based Force Fields. Journal of Chemical Theory and Computation.
Coppari, F., Smith, R.F., Wang, J., Millot, M., Kim, D., Rygg, J.R., Hamel, S., Eggert, J.H. and Duffy, T.S., 2021. Implications of the iron oxide phase transition on the interiors of rocky exoplanets. Nature Geoscience, 14(3), pp.121-126.
W. Chen, J. Gu, Q. Liu, M. Yang, C. Zhan, X. Zang, T. A. Pham, G. Liu, W. Zhang, D. Zhang, B. Dunn, Y. M. Wang, Two-dimensional quantum sheet films with sub-1.2 nm channels for ultra-high-rate electrochemical capacitance, Nature Nanotechnology (2021).
T. J. Smart, H. Takenaka, T. A. Pham, L. Z. Tan, J. Z. Zhang, T. Ogitsu, and Y. Ping, Enhancing Defect Tolerance with Ligands at the Surface of Lead Halide Perovskites, J. Phys. Chem. Lett. 12, 6299 (2021).
F. Aydin, A. Moradzadeh, C. Bilodeau, E. Y. Lau, E. Schwegler, N. R. Aluru, and T. A. Pham, Ion Solvation and Transport in Narrow Carbon Nanotubes: Effects of Polarizability, Cation-pi Interaction and Confinement, J. Chem. Theory Comput. 17, 1596 (2021).
G. Zeng, T. A. Pham, S. Vanka, G. Liu, C. Song, J. K. Cooper, Z. Mi, T. Ogitsu, and F. M. Toma, Development of a photoelectrochemically self-improving Si/GaN photocathode for efficient and durable H2 production, Nature Materials 20, 1130 (2021).
S. F. Buchsbaum, M. L. Jue, A. Sawvel, C. Chen, E. R. Meshot, S. J. Park, M. Wood, K. J. Wu, C. L. Bilodeau, F. Aydin, T. A. Pham, E. Y. Lau, F. Fornasiero, Fast Permeation of Small Ions in Carbon Nanotubes, Advanced Science 8, 2001802 (2021).

Quantum Simulations Group

Black, Hot Ice May Be Nature’s Most Common Form of Water

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

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

Advanced model describes physics of radiation damage

Lithium Ion Solvation and Diffusion in Bulk Organic Electrolytes

The Quantum Simulations Group

Recent Publications

2021: