5 papers
Quantifying Electronic and Vibronic Contributions to Charge Transfer at the Nanoscale
Jessica Martinez, Eric Duverger, Michele Pavanello +1
Charge transfer (CT) is governed by complex multiscale dynamics sensitive to environmental factors. In molecules, charge state and vibrational effects shape energy levels, charge d…
Machine learning the two-electron reduced density matrix in molecules and condensed phases
Jessica A. Martinez B., Bhaskar Rana, Xuecheng Shao +2
Machine learning is rapidly accelerating materials and chemical discovery, but most current models target energies, forces, or selected molecular properties rather than the underly…
Enhancing the Efficiency of Time-Dependent Density Functional Theory Calculations of Dynamic Response Properties
Zhandos A. Moldabekov, Sebastian Schwalbe, Uwe Hernandez Acosta +4
X-ray Thomson scattering (XRTS) constitutes an essential technique for diagnosing material properties under extreme conditions, such as high pressures and intense laser heating. Ti…
Pseudopotentials for Orbital-Free DFT: Capturing Nonlocality and Correcting Functional Approximants
Valeria Rios-Vargas, Ezekiel Oyeniyi, Xuecheng Shao +4
Developing reliable pseudopotentials for orbital-free density functional theory (OF-DFT), especially for transition metals, remains a significant challenge. In this study, we provi…
Density-Functionalized QM/MM Delivers Chemical Accuracy For Solvated Systems
Xin Chen, Jessica Martinez, Xuecheng Shao +4
We present a reformulation of QM/MM as a fully quantum mechanical theory of interacting subsystems, all treated at the level of density functional theory (DFT). For the MM subsyste…