9 citations · 20 across the 14 of their papers we have counts for
4 papers · 1 filter
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…
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…
Aperiodic defects in periodic solids
Robert H. Lavroff, Daniel Kats, Lorenzo Maschio +4
To date, computational methods for modeling defects (vacancies, adsorbates, etc.) rely on periodic supercells in which the defect is far enough from its repeated image such that th…
Orbital optimisation in xTC transcorrelated methods
Daniel Kats, Evelin M. C. Christlmaier, Thomas Schraivogel +1
We present a combination of the bi-orthogonal orbital optimisation framework with the recently introduced xTC version of transcorrelation. This allows us to implement non-iterative…