Density functionals without meshes and grids
Author:
Publisher
Elsevier BV
Subject
Physical and Theoretical Chemistry,General Physics and Astronomy
Reference23 articles.
1. Approximate density functional theory as a practical tool in molecular energetics and dynamics
2. Density functional Gaussian‐type‐orbital approach to molecular geometries, vibrations, and reaction energies
3. Note on Exchange Phenomena in the Thomas Atom
4. A Simplification of the Hartree-Fock Method
5. A comparative study of density functional models to estimate molecular atomization energies
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1. Thermochemical evaluation of adaptive and fixed density functional theory quadrature schemes;The Journal of Chemical Physics;2022-12-21
2. Implementation of symmetry-adapted perturbation theory based on density functional theory and using hybrid exchange–correlation kernels for dispersion terms;The Journal of Chemical Physics;2022-07-14
3. Interaction energy analysis based on canonical Kohn-Sham molecular orbitals calculation of protein;INTERNATIONAL CONFERENCE OF COMPUTATIONAL METHODS IN SCIENCES AND ENGINEERING ICCMSE 2020;2021
4. A third-generation density-functional-theory-based method for calculating canonical molecular orbitals of large molecules;Physical Chemistry Chemical Physics;2014
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