Regensburg 2025 – scientific programme
Parts | Days | Selection | Search | Updates | Downloads | Help
TT: Fachverband Tiefe Temperaturen
TT 17: Correlated Electrons: Method Development
TT 17.11: Talk
Tuesday, March 18, 2025, 12:15–12:30, H33
Enabling accurate Quantum Chemistry on current and near-term Quantum Hardware with the Transcorrelated Method. — •Werner Dobrautz1,2, Igor O. Sokolov5, Ali Alavi4, Martin Rahm3, and Ivano Tavernelli5 — 1CASUS - HZDR, Görlitz, Germany — 2ScaDS.AI - TU Dresden, Dresden, Germany — 3Chalmers University, Gothenburg, Sweden — 4MPI-FKF, Stuttgart, Germany — 5IBM Research, Rüschlikon, Switzerland
In this talk I will present how to enable accurate and efficient quantum chemistry calculations on NISQ devices for relevant chemical and physical problems. This is achieved by the use of an exact explicitly correlated method in the form of the transcorrelated (TC) method.
TC methods provide an efficient way of partially transferring the description of electronic correlations from the ground state wavefunction directly into the underlying Hamiltonian. This reduces the necessary quantum resources two-fold:
(1) The TC Hamiltonian possesses a more compact ground state wavefunction, which facilitates electronic structure calculations and thus requires shallower quantum circuits.
(2) For ab initio quantum chemistry problems the TC method reduces the required number of qubits, by allowing to obtain highly accurate results with small basis sets.
I will present results on the Hubbard model and small chemical test systems, like the hydrogen molecule and lithium hydride, where results within chemical accuracy to the complete basis set limit and experimental results are within reach with only 4 to 10 qubits.
Keywords: Quantum Computing; Quantum Chemistry; Electronic Structure Theory