Modified LAPW approach reaches Hartree-Fock limit total energies for solids and molecules at few μHa precision by constructing basis functions consistently with the HF Hamiltonian.
Zeitschrift f¨ ur Physik 61(1-2), 126–148 (1930)
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AI coding agents evolve simple ground-state protocols into improved versions for VQE, DMRG, and AFQMC on spin models and molecules by using executable energy scores under fixed compute budgets.
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.
DMET combined with SQD on IBM Eagle hardware achieves chemical accuracy for ground-state energies of low-symmetry ligand-like molecules.
Derives static effective Hamiltonians via cRPA and mRPA downfolding with double-counting corrections and compares performance on benzene ground state and bond dissociation curves.
Binding sfTA produces bilayer binding correlation energies closer to twist-averaged CCSD than standard sfTA by incorporating binding interactions into twist-angle selection.
Fermion mappings combined with Z2 tapering and frozen-core approximations reduce qubit counts by up to 50%, gate counts by up to 27.5x, and Pauli strings by up to 2.75x for VQE on small molecules.
Phase-space kinetic modeling with distribution function f(r,p,t) is applied to solid-state plasmas in nano-objects, adding quantum, spin, relativistic and dissipative features for linear and nonlinear response examples.
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Static Effective Hamiltonians for Molecular Systems through RPA-based downfolding
Derives static effective Hamiltonians via cRPA and mRPA downfolding with double-counting corrections and compares performance on benzene ground state and bond dissociation curves.