3 papers
physics.chem-ph2025
Transcorrelated Methods for Multireference Problems
J. Philip Haupt, Evelin M. C. Christlmaier, Pablo López RÃos +3
We apply the transcorrelated method to problems of multireference character. For this, we show that the choice of reference wavefunction during the Jastrow optimisation procedure i…
physics.chem-ph2024
Transcorrelated Methods Applied to Second Row Elements
Maria-Andreea Filip, Pablo López RÃos, 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…
physics.comp-ph2024
X marks the spot: accurate energies from intersecting extrapolations of continuum quantum Monte Carlo data
Seyed Mohammadreza Hosseini, Ali Alavi, Pablo Lopez Rios
We explore the application of an extrapolative method that yields very accurate total and relative energies from variational and diffusion quantum Monte Carlo (VMC and DMC) results…