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References from Accurate electron affinities from anion HOMO energies within the self-consistent random phase approximation. Local targets link to admitted publications; unresolved targets remain external evidence.
The Kohn-Sham treatment of anions via the localized Hartree-Fock method
10.1016/s0009-2614(03)00439-1 · 2003 · External reference
Communication: Avoiding unbound anions in density functional calculations
10.1063/1.3590364 · 2011 · External reference
Accurate electron affinities and orbital energies of anions from a nonempirically tuned range-separated density functional theory approach
10.1021/acs.jctc.6b01249 · 2017 · External reference
The electron affinity as the highest occupied anion orbital energy with a sufficiently accurate approximation of the exact Kohn-Sham potential
10.1021/acs.jctc.9b00981 · 2020 · External reference
Self-consistent equations including exchange and correlation effects
10.1103/physrev.140.a1133 · 1965 · External reference
Generalized Kohn-Sham schemes and the band-gap problem
10.1103/physrevb.53.3764 · 1996 · External reference
A variational approach to the unipotential many-electron problem
10.1103/physrev.90.317 · 1953 · External reference
Optimized effective atomic central potential
10.1103/physreva.14.36 · 1976 · External reference
Study of the density-gradient expansion for the exchange energy
10.1103/physrevb.26.4371 · 1982 · External reference
Exact treatment of exchange in Kohn-Sham bandstructure schemes
10.1103/physrevb.53.7024 · 1996 · External reference
10.1103/physrevb.59.10370
10.1103/physrevb.59.10370 · 1999 · External reference
Exact Kohn-Sham exchange potential in semiconductors
10.1103/physrevlett.79.2089 · 1997 · External reference
New KS method for molecules based on an exchange charge density generating the exact local KS exchange potential
10.1103/physrevlett.83.5459 · 1999 · External reference
Exact exchange treatment for molecules in finite-basis-set Kohn-Sham theory
10.1103/physrevlett.83.5455 · 1999 · External reference
Orbital- and state-dependent functionals in density-functional theory
10.1063/1.1904583 · 2005 · External reference
Orbital-dependent density functionals: Theory and applications
10.1103/revmodphys.80.3 · 2008 · External reference
Numerically stable optimized effective potential method with standard Gaussian basis sets
10.1063/5.0056431 · 2021 · External reference
Efficient self-consistent treatment of electron correlation within the random phase approximation
10.1063/1.4818984 · 2013 · External reference
Accurate correlation potentials from the self-consistent random phase approximation
10.1103/physrevlett.134.016402 · 2025 · External reference
Robust and accurate hybrid random-phase-approximation methods
10.1063/1.5120587 · 2019 · External reference
PySCF: The Python-based simulations of chemistry framework
10.1002/wcms.1340 · 2018 · External reference
Recent developments in the PySCF program package
10.1063/5.0006074 · 2020 · External reference
The Python simulations of chemistry framework: 10 years of an open-source quantum chemistry project
10.1063/5.0337441 · 2026 · External reference
The updates in Libcint 6: More integrals, API refinements, and SIMD optimization techniques
10.1063/5.0200293 · 2024 · External reference
Recent developments in libxc—A comprehensive library of functionals for density functional theory
10.1016/j.softx.2017.11.002 · 2018 · External reference
All-electron self-consistent GW approximation: Application to Si, MnO, and NiO
10.1103/physrevlett.93.126406 · 2004 · External reference
Gaussian-based quasiparticle self-consistent GW for periodic systems
10.1063/5.0125756 · 2022 · External reference
Unresolved reference
External reference
Inverse Kohn–Sham density functional theory: Progress and challenges
10.1021/acs.jpclett.1c00752 · 2021 · External reference
Numerically stable inversion approach to construct Kohn–Sham potentials for given electron densities within a Gaussian basis set framework
10.1063/5.0087356 · 2022 · External reference
Molpro: A general-purpose quantum chemistry program package
10.1002/wcms.82 · 2012 · External reference
The Molpro quantum chemistry package
10.1063/5.0005081 · 2020 · External reference
New basis set exchange: An open, up-to-date resource for the molecular sciences community
10.1021/acs.jcim.9b00725 · 2019 · External reference
Accurate correlation consistent basis sets for molecular core-valence correlation effects: The second row atoms Al-Ar, and the first row atoms B-Ne revisited
10.1063/1.1520138 · 2002 · External reference
Efficient use of the correlation consistent basis sets in resolution of the identity MP2 calculations
10.1063/1.1445115 · 2002 · External reference
Optimization of auxiliary basis sets for RI-MP2 and RI-CC2 calculations: Core-valence and quintuple-ζ basis sets for H to Ar and QZVPP basis sets for Li to Kr
10.1039/b415208e · 2005 · External reference
Generalized gradient approximation made simple
10.1103/physrevlett.77.3865 · 1996 · External reference
Rationale for mixing exact exchange with density functional approximations
10.1063/1.472933 · 1996 · External reference
Assessment of the Perdew–Burke–Ernzerhof exchange-correlation functional
10.1063/1.478401 · 1999 · External reference
A new hybrid exchange–correlation functional using the Coulomb-attenuating method (CAM-B3LYP)
10.1016/j.cplett.2004.06.011 · 2004 · External reference
Assessment of a long-range corrected hybrid functional
10.1063/1.2409292 · 2006 · External reference
A look at the density functional theory zoo with the advanced GMTKN55 database for general main group thermochemistry, kinetics and noncovalent interactions
10.1039/c7cp04913g · 2017 · External reference
Theoretical study of the electronic excited states of tetracyanoethylene and its radical anion
10.1002/cphc.200400464 · 2005 · External reference
Molecular properties of TCNQ and anions
10.1007/s00214-023-02998-7 · 2023 · External reference
Exact differential equation for the density and ionization energy of a many-particle system
10.1103/physreva.30.2745 · 1984 · External reference
Exact results for the charge and spin densities, exchange-correlation potentials, and density-functional eigenvalues
10.1103/physrevb.31.3231 · 1985 · External reference
What do the Kohn-Sham orbital energies mean? How do atoms dissociate?
10.1007/978-1-4757-0818-9 · 1985 · External reference
Derivation and application of an accurate Kohn-Sham potential with integer discontinuity
10.1016/0375-9601(90)90975-t · 1990 · External reference
DFT ionization formulas and a DFT perturbation theory for exchange and correlation, through adiabatic connection
10.1002/qua.560560810 · 1995 · External reference
Hardness of molecules and the band gap of solids within the Kohn-Sham formalism: A perturbation-scaling approach
10.1103/physreva.52.4493 · 1995 · External reference
Linear density response function within the time-dependent exact-exchange approximation
10.1103/physrevb.78.115107 · 2008 · External reference
Variational generalized Kohn-Sham approach combining the random-phase-approximation and Green’s-function methods
10.1103/physreva.99.012518 · 2019 · External reference
Unresolved reference
External reference
Comment on ‘accurate correlation potentials from the self-consistent random phase approximation
10.1103/9wpv-qlwk · 2025 · External reference
Trushin et al. Reply
10.1103/qhr1-788v · 2025 · External reference
Accurate exchange-correlation potentials and total-energy components for the helium isoelectronic series
10.1103/physreva.50.3827 · 1994 · External reference
Exchange–correlation potentials in the adiabatic connection fluctuation–dissipation framework
10.1103/physreva.68.032507 · 2003 · External reference
Failure of the random-phase-approximation correlation energy
10.1103/physreva.85.042507 · 2012 · External reference
Tetracyanoethylene (TCNE): The characteristic geometries and vibrational absorptions of its numerous structures
10.1002/anie.200503277 · 2006 · External reference
Photoelectron spectroscopy and photochemistry of tetracyanoethylene radical anion in the gas phase
10.1016/j.cplett.2012.08.035 · 2012 · External reference
Communication: Vibrationally resolved photoelectron spectroscopy of the tetracyanoquinodimethane (TCNQ) anion and accurate determination of the electron affinity of TCNQ
10.1063/1.4937761 · 2015 · External reference
Correlation energy functional and potential from time-dependent exact-exchange theory
10.1063/1.3290947 · 2010 · External reference
Self-consistent Kohn-Sham method based on the adiabatic-connection fluctuation-dissipation theorem and the exact-exchange kernel
10.1063/1.4922517 · 2015 · External reference
Accurate electron affinities from anion HOMO energies within the self-consistent random phase approximation
2026 · External reference
