A reorganized Hartree-Fock framework imposes tunable orbital locality by pairing local degrees of freedom with local solution conditions, maintaining efficient SCF optimization and competitive reaction-energy accuracy.
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COGITO creates accurate tight-binding models from DFT that match MLWF accuracy while keeping the orbitals chemically interpretable and projected onto atomic centers.
Demonstrates combined entanglement forging and sample-based quantum diagonalization on superconducting hardware to calculate energies for hydrogen abstraction in 2,2-diphenyldipropane across active spaces up to 39 electrons and 39 orbitals.
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Approximating Hartree-Fock theory via an efficiently local reformulation
A reorganized Hartree-Fock framework imposes tunable orbital locality by pairing local degrees of freedom with local solution conditions, maintaining efficient SCF optimization and competitive reaction-energy accuracy.
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Crystal Orbital Guided Iteration to Atomic Orbitals: A Pathway to Chemically Adaptive Atomic Orbitals from DFT
COGITO creates accurate tight-binding models from DFT that match MLWF accuracy while keeping the orbitals chemically interpretable and projected onto atomic centers.
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Quantum-centric simulation of hydrogen abstraction by sample-based quantum diagonalization and entanglement forging
Demonstrates combined entanglement forging and sample-based quantum diagonalization on superconducting hardware to calculate energies for hydrogen abstraction in 2,2-diphenyldipropane across active spaces up to 39 electrons and 39 orbitals.