Publication: Robust ΔSCF calculations with direct energy functional minimization methods and STEP for molecules and materials
Robust ΔSCF calculations with direct energy functional minimization methods and STEP for molecules and materials
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Kumar, C., & Luber, S. (2022). Robust ΔSCF calculations with direct energy functional minimization methods and STEP for molecules and materials. Journal of Chemical Physics, 156(15), 154104. https://doi.org/10.1063/5.0075927
Abstract
Abstract
Abstract
The direct energy functional minimization method using the orbital transformation (OT) scheme in the program package CP2K has been employed for Δ self-consistent field (ΔSCF) calculations. The OT method for non-uniform molecular orbitals occupations allows us to apply the ΔSCF method for various kinds of molecules and periodic systems. Vertical excitation energies of heteroaromatic molecules and condensed phase systems, such as solvated ethylene and solvated uracil obeying periodic boundary conditions, are reported using the ΔSCF meth
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- Kumar, Chandan
- Luber, Sandra
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Citations
Kumar, C., & Luber, S. (2022). Robust ΔSCF calculations with direct energy functional minimization methods and STEP for molecules and materials. Journal of Chemical Physics, 156(15), 154104. https://doi.org/10.1063/5.0075927
