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

2020:

C.J.K. Richardson, V. Lordi, S. Misra, and J. Shabani, Materials Science for Quantum Information Science and Technology. MRS Bulletin 45(6), xxxx (2020), in press.
J. W. Polster, E. T. Acar, F. Aydin, C. Zhan, T. A. Pham, and Z. S. Siwy, Gating of Hydrophobic Nanopores with Large Anions. ACS Nano (2020), in press.
V. Rozsa, T. A. Pham, and G. Galli, Molecular polarizabilities as fingerprints of perturbations to water by ions and confinement. J. Chem. Phys. 152, 124501 (2020).
Muad Saleh, Joel B Varley, Jani Jesenovec, Arkka Bhattacharyya, Sriram Krishnamoorthy, Santosh Swain, Kelvin G Lynn, Degenerate doping in β-Ga2O3 single crystals through Hf-doping. Semiconductor Science and Technology 35, 04LT01 (2020).
Brandon C. Wood, Tae Wook Heo, ShinYoung Kang, Liwen F. Wan, and Sichi Li, Beyond idealized models of nanoscale metal hydrides for hydrogen storage. Ind. Eng. Chem. Res. 59, 5786 (2020).
X. Zhang, T. A. Pham, T. Ogitsu, B. C. Wood, and S. Ptasinskas, Modulation of Surface Bonding Topology: Oxygen Bridges on OH-Terminated InP (001). J. Phys. Chem. C, 124, 3196 (2020).
F. Aydin, C. Zhan, C. Ritt, R. Epsztein, M. Elimelech, E. Schwegler, and T. A. Pham, Similarities and differences between potassium and ammonium ions in liquid water: a first-principles study. Phys. Chem. Chem. Phys. 22, 2540 (2020).
Marco Nardone, Yasas Patikirige, Kyoung E Kweon, Curtis Walkons, Theresa Magorian Friedlmeier, Joel B Varley, Vincenzo Lordi, Shubhra Bansal, Quantifying Large Lattice Relaxations in Photovoltaic Devices. Phys. Rev. Applied 13, 024025 (2020).
V. Lordi, Delving into dynamic effects. Nature Chemistry 12, 225-226(2020).
Mathias Jørgensen, Patrick T. Shea, Anton W. Tomich, Joel B. Varley, Marnik Bercx, Sergio Lovera, Radovan Černý, Wei Zhou, Terrence J. Udovic, Vincent Lavallo, Torben R. Jensen, Brandon C. Wood, Vitalie Stavila, Understanding Superionic Conductivity in Lithium and Sodium Salts of Weakly Coordinating Closo-Hexahalocarbaborate Anions. Chem. Mater. 2020, 32, 4, 1475-1487.
Sohee Jeong, Tae Wook Heo, Julia Oktawiec, Rongpei Shi, ShinYoung Kang, James L. White, Andreas Schneemann, Edmond W. Zaia, Liwen F. Wan, Keith G. Ray, Yi-Sheng Liu, Vitalie Stavila, Jinghua Guo, Jeffrey R. Long, Brandon C. Wood, Jeffrey J. Urban, A Mechanistic Analysis of Phase Evolution and Hydrogen Storage Behavior in Nanocrystalline Mg(BH4)2 within Reduced Graphene Oxide. ACS Nano 2020, 14, 2, 1745-1756.
Hayley R. Petras, Sai Kumar Ramadugu, Fionn D. Malone, James J. Shepherd, Using Density Matrix Quantum Monte Carlo for Calculating Exact-on-Average Energies for ab Initio Hamiltonians in a Finite Basis Set. . Chem. Theory Comput. 2020, 16, 2, 1029-1038.
YK Frodason, KM Johansen, L Vines, JB Varley, Self-trapped hole and impurity-related broad luminescence in β-Ga2O3. Journal of Applied Physics 127 (7), 075701.
Christian Zimmermann, Ymir Kalmann Frodason, Abraham Willem Barnard, Joel Basile Varley, Klaus Irmscher, Zbigniew Galazka, Antti Karjalainen, Walter Ernst Meyer, Francois Danie Auret, Lasse Vines, Ti-and Fe-related charge transition levels in β-Ga2O3. Appl. Phys. Lett. 116, 072101 (2020).
A Sharan, FP Sabino, A Janotti, N Gaillard, T Ogitsu, JB Varley, Assessing the roles of Cu-and Ag-deficient layers in chalcopyrite-based solar cells through first principles calculations. Journal of Applied Physics DIS2020, 065303 (2020).

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

2020: