We are developing a novel methodology that can simulate magnetic spin fluctuations coupled with lattice vibrations and are adding it to existing electronic structure codes. The result will provide an unprecedented first-principles capability to study pressure-induced structural phase transformations under dynamic loading conditions in materials with complex electronic structures, such as iron and plutonium.
Soderlind, P. 2018. "Phase Stability, Elasticity, and Phonons for Plutonium from Electronic-Structure Theory." LLNL-PRES-736878.
Soderlind, P. and B. Sadigh. 2018. "Free-Energy Calculations for Plutonium." Pu Futures, San Diego, CA, Sept. 2018. LLNL-ABS-749944.
Zhou, F. and V. Ozolins. 2018. "A Unified Treatment of Derivative Discontinuity, Delocalization and Static Correlation Effects in DFT: The LDA Plus Density Matrix Minimization (DMM) Method." LLNL-PRES-740899.
Zhou, F., et al. 2018. "Compressive Sensing Lattice Dynamics. II. Efficient Phonon Calculations." arXiv. Feb. 16, 2019. LLNL-JRNL-726598.