15 citations · 21 across the 12 of their papers we have counts for
9 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…
An algorithm for atom-centered lossy compression of the atomic orbital basis in density functional theory calculations
Anthony O. Lara, Justin J. Talbot, Zhe Wang +1
Large atomic-orbital (AO) basis sets of at least triple and preferably quadruple-zeta (QZ) size are required to adequately converge Kohn-Sham density functional theory (DFT) calcul…
Extending orbital-optimized density functional theory to L-edge XPS and beyond: Spin-orbit coupling via non-orthogonal quasi-degenerate perturbation theory
Richard Kang, Leonardo A. Cunha, Diptarka Hait +1
Quantum mechanical calculations of core electron binding energies (CEBEs) leading to 2p hole states are relevant to interpreting L-edge x-ray photo-electron spectroscopy (XPS), as…
Real-time propagation of adaptive sampling selected configuration interaction wave function
Avijit Shee, Zhen Huang, Martin Head-Gordon +1
We have developed a new time propagation method, time-dependent adaptive sampling configuration interaction (TD-ASCI), to describe the dynamics of a strongly correlated system. We…