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Implementation of time-dependent Hartree-Fock in real space
Uday Panta, David A. Strubbe
Time-dependent Hartree-Fock (TDHF) is one of the fundamental post-Hartree-Fock (HF) methods to describe excited states. In its Tamm-Dancoff form, equivalent to Configuration Intera…
Energy Gap from Step Structure of the Analytically Inverted Non-Additive Kinetic Potential
Mojdeh Banafsheh, David A. Strubbe
The bandgap constitutes a challenging problem in density functional theory (DFT) methodologies. It is known that the energy gap values calculated by common DFT approaches are under…
Nuclear cusps and singularities in the non-additive kinetic potential bi-functional from analytical inversion
Mojdeh Banafsheh, Tomasz A. Wesolowski, Tim Gould +2
The non-additive kinetic potential is a key quantity in density-functional theory (DFT) embedding methods, such as frozen density embedding theory and partition DF…
Real-space grids and the Octopus code as tools for the development of new simulation approaches for electronic systems
Xavier Andrade, David A. Strubbe, Umberto De Giovannini +13
Real-space grids are a powerful alternative for the simulation of electronic systems. One of the main advantages of the approach is the flexibility and simplicity of working direct…
Basis set effects on the hyperpolarizability of CHCl_3: Gaussian-type orbitals, numerical basis sets and real-space grids
Fernando Vila, David Strubbe, Yoshinari Takimoto +4
Calculations of the hyperpolarizability are typically much more difficult to converge with basis set size than the linear polarizability. In order to understand these convergence i…