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Size-Consistent Adiabatic Connection Functionals via Orbital-Based Matrix Interpolation
Kyle Bystrom, Timothy C. Berkelbach
We introduce a size-consistent and orbital-invariant formalism for constructing correlation functionals based on the adiabatic connection for density functional theory (DFT). By co…
Reaction dynamics of lithium-mediated electrolyte decomposition using machine learning potentials
Sohang Kundu, Diana Chamaki, Hong-Zhou Ye +2
We study the ring-opening decomposition of ethylene carbonate in the presence of a single lithium atom and on the surface of lithium metal. Combining accurate electronic structure…
Exact mid-IR quantum vibrational spectra of neutral water clusters
Henry K. Tran, Timothy C. Berkelbach
We use selected configuration interaction to calculate the zero-temperature mid-infrared (2800-3800 cm) vibrational spectra of a water monomer, dimer, trimer, and hexamer in…
Core binding energies of solids with periodic EOM-CCSD
Ethan A. Vo, Timothy C. Berkelbach
We report the core binding energies of K-edge and L-edge transitions in simple semiconducting and insulating solids using periodic equation-of-motion coupled-cluster theory with si…
Improved energies and wave function accuracy with Weighted Variational Monte Carlo
Huan Zhang, Robert J. Webber, Michael Lindsey +2
Neural network parametrizations have increasingly been used to represent the ground and excited states in variational Monte Carlo (VMC) with promising results. However, traditional…