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Distinguishing Artificial and Essential Symmetry Breaking in a Single Determinant: Approach and Application to the C, C, and C Fullerenes
Joonho Lee, Martin Head-Gordon
We present a thorough analysis of symmetry breaking observed in Hartree-Fock (HF) solutions of fullerenes C, C, and C in order to characterize the nature of el…
Well-behaved versus ill-behaved density functionals for single bond dissociation: Separating success from disaster functional by functional for stretched H
Diptarka Hait, Adam Rettig, Martin Head-Gordon
Unrestricted DFT methods are typically expected to describe the homolytic dissociation of nonpolar single bonds in neutral species with qualitative accuracy, due to the lack of sig…
Generalized Unitary Coupled Cluster Wavefunctions for Quantum Computation
Joonho Lee, William J. Huggins, Martin Head-Gordon +1
We introduce a unitary coupled-cluster (UCC) ansatz termed -UpCCGSD that is based on a family of sparse generalized doubles (D) operators which provides an affordable and system…
Postponing the orthogonality catastrophe: efficient state preparation for electronic structure simulations on quantum devices
Norm M. Tubman, Carlos Mejuto-Zaera, Jeffrey M. Epstein +8
Despite significant work on resource estimation for quantum simulation of electronic systems, the challenge of preparing states with sufficient ground state support has so far been…
Delocalization errors in density functional theory are essentially quadratic in fractional occupation number
Diptarka Hait, Martin Head-Gordon
Approximate functionals used in practical density functional theory (DFT) deviate from the piecewise linear behavior of the exact functional for fractional charges. This deviation…
Regularized Orbital-Optimized Second-Order Møller-Plesset Perturbation Theory: A Reliable Fifth-Order Scaling Electron Correlation Model with Orbital Energy Dependent Regularizers
Joonho Lee, Martin Head-Gordon
We derive and assess two new classes of regularizers that cope with offending denominators in the single-reference second-order Møller-Plesset perturbation theory (MP2). In particu…