Walking through Hilbert Space with Quantum Computers DOI
Tong Jiang, Jinghong Zhang, Moritz K. A. Baumgarten

et al.

Chemical Reviews, Journal Year: 2025, Volume and Issue: unknown

Published: May 2, 2025

Computations of chemical systems' equilibrium properties and nonequilibrium dynamics have been suspected being a "killer app" for quantum computers. This review highlights the recent advancements algorithms tackling complex sampling tasks in key areas computational chemistry: ground state, thermal state properties, calculations. We broad range algorithms, from hybrid quantum-classical to fully quantum, focusing on traditional Monte Carlo family, including Markov chain Carlo, variational projector path integral etc. also cover other relevant techniques involving tasks, such as quantum-selected configuration interaction, minimally entangled typical states, entanglement forging, Carlo-flavored Lindbladian dynamics. provide comprehensive overview these algorithms' classical counterparts, detailing their theoretical frameworks discussing potentials challenges achieving advantages.

Language: Английский

Self-Refinement of Auxiliary-Field Quantum Monte Carlo via Non-Orthogonal Configuration Interaction DOI Creative Commons
Zoran Sukurma, Martin Schlipf, Georg Kresse

et al.

Journal of Chemical Theory and Computation, Journal Year: 2025, Volume and Issue: unknown

Published: April 28, 2025

For optimal accuracy, auxiliary-field quantum Monte Carlo (AFQMC) requires trial states consisting of multiple Slater determinants. We develop an efficient algorithm to select the determinants from AFQMC random walk eliminating need for other methods. When contribute significantly nonorthogonal configuration interaction energy, we include them in state. These refined wave functions reduce phaseless bias and sampling variance local energy estimator. With 100 200 determinants, lower error by up a factor 10 second-row elements that are not accurately described with Hartree-Fock function. HEAT set, improve average within chemical accuracy. benzene, largest studied system, 80% 214 find 10-fold increase time solution. show errors prevail systems static correlation or strong spin contamination. such systems, improved enable stable free-projection calculations, achieving accuracy even strongly correlated regime.

Language: Английский

Citations

0
Walking through Hilbert Space with Quantum Computers DOI
Tong Jiang, Jinghong Zhang, Moritz K. A. Baumgarten

et al.

Chemical Reviews, Journal Year: 2025, Volume and Issue: unknown

Published: May 2, 2025

Computations of chemical systems' equilibrium properties and nonequilibrium dynamics have been suspected being a "killer app" for quantum computers. This review highlights the recent advancements algorithms tackling complex sampling tasks in key areas computational chemistry: ground state, thermal state properties, calculations. We broad range algorithms, from hybrid quantum-classical to fully quantum, focusing on traditional Monte Carlo family, including Markov chain Carlo, variational projector path integral etc. also cover other relevant techniques involving tasks, such as quantum-selected configuration interaction, minimally entangled typical states, entanglement forging, Carlo-flavored Lindbladian dynamics. provide comprehensive overview these algorithms' classical counterparts, detailing their theoretical frameworks discussing potentials challenges achieving advantages.

Language: Английский

Citations

0