10 papers
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…
A Perspective on Quantum Computing Applications in Quantum Chemistry using 25--100 Logical Qubits
Yuri Alexeev, Victor S. Batista, Nicholas Bauman +27
The intersection of quantum computing and quantum chemistry represents a promising frontier for achieving quantum utility in domains of both scientific and societal relevance. Owin…
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…