Fully numerical calculations on atoms with fractional occupations and range-separated exchange functionals
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- Type
- article
- Published
- 2019-08-07
- Cited by
- 31
- References
- 161
- Access
- Open access
- OpenAlex
- https://openalex.org/W2965666376
- Semantic Scholar
- https://api.semanticscholar.org/CorpusID:199472667
Keywords
Basis set, Yukawa potential, Basis function, Basis (linear algebra), Physics
References
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- Exact Density Functionals for Ground-State Energies. I. General Results
- A finite difference Hartree-Fock program for atoms and diatomic molecules
- Calculation of coulombic lattice potentials: II. Spherical harmonic expansion of the Green function
- Bonding in C2 and Be2: Broken symmetry and correlation in DFT solutions
- Generalized Gradient Approximation Made Simple.
- Intramolecular charge-transfer excitation energies from range-separated hybrid functionals using the Yukawa potential
- A New Mixing of Hartree-Fock and Local Density-Functional Theories
- Density functional theory at finite temperatures
- Kohn—Sham density-functional theory within a finite basis set
Cited by
- Accurate reproduction of strongly repulsive interatomic potentials
- Polarized Gaussian basis sets from one-electron ions.
- Efficient implementation of the superposition of atomic potentials initial guess for electronic structure calculations in Gaussian basis sets.
- Psi4 1.4: Open-source software for high-throughput quantum chemistry.
- Simple meta-generalization of local density functionals
- Basis set extrapolations for density functional theory.
- Mathematical Aspects of Coupled-Cluster Theory in Chemistry
- Meta-Local Density Functionals: A New Rung on Jacob’s Ladder
- Free and open source software for computational chemistry education
- Radial Kohn–Sham problem via integral-equation approach
- How good are recent density functionals for ground and excited states of one-electron systems?
- Many recent density functionals are numerically ill-behaved.
- Meta-GGA Density Functional Calculations on Atoms with Spherically Symmetric Densities in the Finite Element Formalism
- Ionization potentials and fundamental gaps in atomic systems from the Ensemble-DFT approach.
- Atomic Electronic Structure Calculations with Hermite Interpolating Polynomials
- Accuracy of a Recent Regularized Nuclear Potential
- Automatic Generation of Accurate and Cost-Efficient Auxiliary Basis Sets
- Reproducibility of density functional approximations: How new functionals should be reported.
- A call to arms: Making the case for more reusable libraries.
- Predicting the One-Particle Density Matrix with Machine Learning
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