116 citations · 225 across the 4 of their papers we have counts for
5 papers
Robust, accurate, and efficient: quantum embedding using the Huzinaga level-shift projection operator for complex systems
Daniel S. Graham, Xuelan Wen, Dhabih V. Chulhai +1
Wave function (WF) in density functional theory (DFT) embedding methods provide a framework for performing localized, high accuracy WF calculations on a system, while not incurring…
Absolutely Localized Projection-Based Embedding for Excited States
Xuelan Wen, Daniel S. Graham, Dhabih V. Chulhai +1
We present a quantum embedding method that allows for the calculation of local excited states embedded in a Kohn-Sham density functional theory (DFT) environment. Projection-based…
Fully quantum embedding with density functional theory for full configuration interaction quantum Monte Carlo
Hayley R. Petras, Daniel Graham, Sai Kumar Ramadugu +2
In common with many high-accuracy electronic structure methods, the initiator adaptation of full configuration interaction quantum Monte Carlo (i-FCIQMC) has difficulty treating re…
Density functional theory embedding for correlated wavefunctions: Improved methods for open-shell systems and transition metal complexes
Jason D. Goodpaster, Taylor A. Barnes, Frederick R. Manby +1
Density functional theory (DFT) embedding provides a formally exact framework for interfacing correlated wave-function theory (WFT) methods with lower-level descriptions of electro…
Embedded density functional theory for covalently bonded and strongly interacting subsystems
Jason D. Goodpaster, Taylor A. Barnes, Thomas F. Miller
Embedded density functional theory (e-DFT) is used to describe the electronic structure of strongly interacting molecular subsystems. We present a general implementation of the Exa…