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.
M ller \ and\ author M
6 Pith papers cite this work. Polarity classification is still indexing.
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DFT-derived binding energy distributions for methanol and photolysis products on ASW ice, integrated into astrochemical models, demonstrate sensitivity of radical abundances to BE calculation methods.
Numerical study demonstrates controlled transport of Z4 parafermion edge states in a ladder model and quantifies the adiabatic speed limit under realistic conditions.
SZ-QCT relaxes the small-generator limit of prior seniority-zero methods by retaining approximate four-body operators, yielding sub-millihartree accuracy for strongly correlated systems at O(N^8) scaling.
SZ-LCT uses a BCH-expanded unitary transformation with a generator chosen to minimize non-seniority-zero Hamiltonian elements, achieving submilliHartree accuracy for strongly correlated electrons at O(N^8/n_c) scaling.
Benchmarking of SOPPA-based methods shows HRPA(D) and SOPPA(CCSD) as most accurate overall for polarizabilities, with clear performance differences between aromatic and non-aromatic molecules and across frequency regimes.
citing papers explorer
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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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Seniority-zero Quadratic Canonical Transformation Theory
SZ-QCT relaxes the small-generator limit of prior seniority-zero methods by retaining approximate four-body operators, yielding sub-millihartree accuracy for strongly correlated systems at O(N^8) scaling.
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Seniority-zero Linear Canonical Transformation Theory
SZ-LCT uses a BCH-expanded unitary transformation with a generator chosen to minimize non-seniority-zero Hamiltonian elements, achieving submilliHartree accuracy for strongly correlated electrons at O(N^8/n_c) scaling.
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Benchmarking SOPPA-based methods for the calculation of static and dynamic polarizabilities
Benchmarking of SOPPA-based methods shows HRPA(D) and SOPPA(CCSD) as most accurate overall for polarizabilities, with clear performance differences between aromatic and non-aromatic molecules and across frequency regimes.