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physics.chem-ph2025
Transcorrelated Theory for Transition Metal Atoms
Kristoffer Simula, Maria-Andreea Filip, Ali Alavi
We benchmark ionisation and excitation energies of transition-metal atoms Sc-Zn with a transcorrelated Hamiltonian combined with pseudopotentials. The similarity transformed Hamilt…
physics.chem-ph2024
Transcorrelated Theory with Pseudopotentials
Kristoffer Simula, Evelin Martine Corvid Christlmaier, Maria-Andreea Filip +4
The transcorrelated (TC) method performs a similarity transformation on the electronic Schrödinger equation via Jastrow factorization of the wave function. This has demonstrated si…