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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Georges , author G
10 Pith papers cite this work. Polarity classification is still indexing.
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Tunneling spectroscopy reveals Hund-induced superdispersion in Sr2RuO4, matching DFT+DMFT predictions via non-monotonic real-part self-energy.
Low-order hybridization expansions fail in multi-orbital systems because the least correlated orbital suppresses correlation features across all orbitals through spurious couplings generated by the truncation.
DMET combined with SQD on IBM Eagle hardware achieves chemical accuracy for ground-state energies of low-symmetry ligand-like molecules.
COGITO creates accurate tight-binding models from DFT that match MLWF accuracy while keeping the orbitals chemically interpretable and projected onto atomic centers.
A strong-coupling perturbation in chemical potential and second-neighbor hopping around a sign-problem-free reference system yields accurate spectral functions for doped Hubbard models via lattice QMC.
A semi-holographic model couples a fermion to a holographic composite sector, yielding poles-zeros duality in the Green's function that distinguishes metallic and Mott-insulating phases through choice of quantization.
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.
Adapted TEBD in star geometry is the most efficient MPS method for real-time evolution of Anderson impurity models among the tested combinations.
Hybrid DFT finds Ge_Al antisites abundant in LaAlGe, donor-like and likely to electron-dope the material during growth.
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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Revealing Hund superdispersion with tunneling spectroscopy
Tunneling spectroscopy reveals Hund-induced superdispersion in Sr2RuO4, matching DFT+DMFT predictions via non-monotonic real-part self-energy.
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Validity and Limits of Low Order Hybridization Expansion Approaches for Multi-Orbital Systems
Low-order hybridization expansions fail in multi-orbital systems because the least correlated orbital suppresses correlation features across all orbitals through spurious couplings generated by the truncation.
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Quantum Simulation of Ligand-like Molecules through Sample-based Quantum Diagonalization in Density Matrix Embedding Framework
DMET combined with SQD on IBM Eagle hardware achieves chemical accuracy for ground-state energies of low-symmetry ligand-like molecules.
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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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Perturbative solution of fermionic sign problem in lattice Quantum Monte Carlo
A strong-coupling perturbation in chemical potential and second-neighbor hopping around a sign-problem-free reference system yields accurate spectral functions for doped Hubbard models via lattice QMC.
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Poles-zeros duality in semi-holographic Mott insulators
A semi-holographic model couples a fermion to a holographic composite sector, yielding poles-zeros duality in the Green's function that distinguishes metallic and Mott-insulating phases through choice of quantization.
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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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Comparison of MPS based real time evolution algorithms for Anderson Impurity Models
Adapted TEBD in star geometry is the most efficient MPS method for real-time evolution of Anderson impurity models among the tested combinations.
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Crystallographic defects in Weyl semimetal LaAlGe
Hybrid DFT finds Ge_Al antisites abundant in LaAlGe, donor-like and likely to electron-dope the material during growth.