390 citations · 3.4k across the 66 of their papers we have counts for
68 papers
xTC: An efficient treatment of three-body interactions in transcorrelated methods
Evelin Martine Christlmaier, Thomas Schraivogel, Pablo López Ríos +2
An efficient implementation for approximate inclusion of the three-body operator arising in transcorrelated methods via exclusion of explicit three-body components (xTC) is present…
TREXIO: A File Format and Library for Quantum Chemistry
Evgeny Posenitskiy, Vijay Gopal Chilkuri, Abdallah Ammar +13
TREXIO is an open-source file format and library developed for the storage and manipulation of data produced by quantum chemistry calculations. It is designed with the goal of prov…
Transcorrelated coupled cluster methods. II. Molecular systems
Thomas Schraivogel, Evelin Martine Christlmaier, Pablo López Ríos +2
We demonstrate the accuracy of ground-state energies of the transcorrelated Hamiltonian, employing sophisticated Jastrow factors obtained from variational Monte Carlo, together wit…
Ab Initio Transcorrelated Method enabling accurate Quantum Chemistry on near-term Quantum Hardware
Werner Dobrautz, Igor O. Sokolov, Ke Liao +4
Quantum computing is emerging as a new computational paradigm with the potential to transform several research fields, including quantum chemistry. However, current hardware limita…
Multi-configurational nature of electron correlation within nitrogen vacancy centers in diamond
Yilin Chen, Tonghuan Jiang, Haoxiang Chen +5
Diamond is a solid-state platform to develop quantum technologies, but it has been a long-standing problem that the current understanding of quantum states in diamond is mostly lim…
Optimizing Jastrow factors for the transcorrelated method
J. Philip Haupt, Seyed Mohammadreza Hosseini, Pablo Lopez Rios +3
We investigate the optimization of flexible tailored real-space Jastrow factors for use in the transcorrelated (TC) method in combination with highly accurate quantum chemistry met…