15 citations · 21 across the 12 of their papers we have counts for
6 papers · 1 filter
Reduced scaling implementation of the coupled cluster-based static embedding method, MPCC with density fitting
Avijit Shee, Fabian M. Faulstich, K. Birgitta Whaley +2
An improved algorithm to implement our previously proposed static quantum embedding method MPCC (J. Chem. Phys. 161, 164107 (2024)) is presented. It uses the density-fitting (DF) a…
An embedding method with constant potential boundary conditions
Lisa Hetzel, Martin Head-Gordon, Christopher J. Stein
We present a self-consistent field framework for finite embedded quantum-chemical clusters with constant potential boundary conditions. The coupling is realized through an energy-i…
Efficient, precise DFT calculations of NMR shieldings: Revisiting the finite field approach
Xiao Liu, Kaushik D. Nanda, Jiashu Liang +1
Absolute nuclear magnetic shielding constants and relative chemical shifts are second-derivative response properties that underpin the interpretation of Nuclear Magnetic Resonance…
DFT-assisted natural abundance 13C zero-field NMR via optical magnetometry
Blake Andrews, Xiao Liu, Raphael Zumbrunn +5
Zero-field (ZF) nuclear magnetic resonance (NMR) spectroscopy probes scalar J-couplings between nuclei while dispensing with large homogeneous magnetic fields, enabling low-cost an…
Reaching for the performance limit of hybrid density functional theory for molecular chemistry
Jiashu Liang, Martin Head-Gordon
Density functional theory (DFT) offers an exceptional balance between accuracy and efficiency, but practical density functional approximations face an unavoidable trade-off among s…
Consistent inclusion of triple substitutions within a coupled cluster based static quantum embedding theory
Avijit Shee, Fabian M. Faulstich, K. Birgitta Whaley +2
We incorporate a solver for the fragment problem with accuracy beyond coupled cluster singles and doubles (CCSD) into the previously proposed static embedding framework, MPCC. To t…