COO co-optimizes orbitals with TrimCI to absorb many-body correlations into the basis, cutting determinant count by orders of magnitude for iron-sulfur clusters versus localized bases or DMRG.
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8 Pith papers cite this work, alongside 2,592 external citations. Polarity classification is still indexing.
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representative citing papers
COGITO creates accurate tight-binding models from DFT that match MLWF accuracy while keeping the orbitals chemically interpretable and projected onto atomic centers.
QAssemble is a new pure-Python package for quantum many-body calculations that achieves up to 60x speedup via vectorization and discrete Lehmann representation while validating on graphene.
DFT+DMFT calculations on americium show partial 5f delocalization under pressure with valence mixing and link high-pressure phase stability to symmetry-lowering Peierls distortions.
A three-axis taxonomy (intervention level, functional role, hardware regime) organizes hybrid quantum-classical DFT approaches and points to embedding-on-NISQ as the near-term path.
Meta-GGA functionals overestimate magnetic moments in bcc Cr and destabilize the incommensurate SDW relative to the commensurate AF state.
DFT+DMFT calculations on paramagnetic NiO and CoO show that rock-salt versus zincblende ligand fields and varying U, plus oxygen correlations via SIC, produce distinct effects on spectral functions.
citing papers explorer
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Absorbing Many-Body Correlations into Core-Optimized Orbitals
COO co-optimizes orbitals with TrimCI to absorb many-body correlations into the basis, cutting determinant count by orders of magnitude for iron-sulfur clusters versus localized bases or DMRG.
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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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QAssemble: A Pure Python Package for Quantum Many-Body Theory
QAssemble is a new pure-Python package for quantum many-body calculations that achieves up to 60x speedup via vectorization and discrete Lehmann representation while validating on graphene.
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Correlated 5f electronic states and phase stability in americium under high pressure: Insights from DFT+DMFT calculations
DFT+DMFT calculations on americium show partial 5f delocalization under pressure with valence mixing and link high-pressure phase stability to symmetry-lowering Peierls distortions.
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Hybrid Quantum-Classical Density Functional Theory: A Structured Framework
A three-axis taxonomy (intervention level, functional role, hardware regime) organizes hybrid quantum-classical DFT approaches and points to embedding-on-NISQ as the near-term path.
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A first-principles study of bcc chromium beyond the generalized gradient approximation (GGA)
Meta-GGA functionals overestimate magnetic moments in bcc Cr and destabilize the incommensurate SDW relative to the commensurate AF state.
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Influence of ligand field and correlation on the electronic structure of NiO and CoO from DFT+DMFT calculations
DFT+DMFT calculations on paramagnetic NiO and CoO show that rock-salt versus zincblende ligand fields and varying U, plus oxygen correlations via SIC, produce distinct effects on spectral functions.
- Static Effective Hamiltonians for Molecular Systems through RPA-based Downfolding