151 citations · 331 across the 17 of their papers we have counts for
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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…
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…
An efficient deterministic perturbation theory for selected configuration interaction methods
Norm M. Tubman, Daniel S. Levine, Diptarka Hait +2
The interplay between advances in stochastic and deterministic algorithms has recently led to development of interesting new selected configuration interaction (SCI) methods for so…
Modern Approaches to Exact Diagonalization and Selected Configuration Interaction with the Adaptive Sampling CI Method
Norm M. Tubman, C. Daniel Freeman, Daniel S. Levine +3
Recent advances in selected CI, including the adaptive sampling configuration interaction (ASCI) algorithm and its heat bath extension, have made the ASCI approach competitive with…
xDH double hybrid functionals can be qualitatively incorrect for non-equilibrium geometries: Dipole moment inversion and barriers to radical-radical association using XYG3 and XYGJ-OS
Diptarka Hait, Martin Head-Gordon
Double hybrid (DH) density functionals are amongst the most accurate density functional approximations developed so far, largely due to incorporation of correlation effects from un…