15 citations · 21 across the 12 of their papers we have counts for
6 papers · 1 filter
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…
Optimized auxiliary functions for robust mitigation of finite-size errors in periodic hybrid density functional theory
Stephen Jon Quiton, Juan D. F. Pottecher, Xin Xing +2
When calculating properties of periodic systems at the thermodynamic limit (TDL), the dominant source of finite size error (FSE) arises from the long-range Coulomb interaction, and…
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…
Beyond real: Alternative unitary cluster Jastrow models for molecular electronic structure calculations on near-term quantum computers
Nikolay V. Tkachenko, Hang Ren, Wendy M. Billings +3
Near-term quantum devices require wavefunction ansätze that are expressive while also of shallow circuit depth in order to both accurately and efficiently simulate molecular electr…
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…
An Error Mitigated Non-Orthogonal Quantum Eigensolver via Shadow Tomography
Hang Ren, Yipei Zhang, Wendy M. Billings +4
We present a shadow-tomography-enhanced Non-Orthogonal Quantum Eigensolver (NOQE) for more efficient and accurate electronic structure calculations on near-term quantum devices. By…