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physics.chem-ph2024★ 6 cited
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…
physics.chem-ph2024
Transcorrelated Methods Applied to Second Row Elements
Maria-Andreea Filip, Pablo López Ríos, J. Philip Haupt +3
We explore the applicability of the transcorrelated method to the elements in the second row of the periodic table. We use transcorrelated Hamiltonians in conjunction with full con…