89 citations · 759 across the 34 of their papers we have counts for
36 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…
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…
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…
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…
Nonlocal vs Local Pseudopotentials Affect Kinetic Energy Kernels in Orbital-Free DFT
Zhandos A. Moldabekov, Xuecheng Shao, Michele Pavanello +2
The kinetic energy (KE) kernel, which is defined as the second order functional derivative of the KE functional with respect to density, is the key ingredient to the construction o…