Direct comparison of many-body methods for realistic electronic Hamiltonians
arXiv:1910.00045 · doi:10.1103/PhysRevX.10.011041
Abstract
A large collaboration carefully benchmarks 20 first principles many-body electronic structure methods on a test set of 7 transition metal atoms, and their ions and monoxides. Good agreement is attained between the 3 systematically converged methods, resulting in experiment-free reference values. These reference values are used to assess the accuracy of modern emerging and scalable approaches to the many-electron problem. The most accurate methods obtain energies indistinguishable from experimental results, with the agreement mainly limited by the experimental uncertainties. Comparison between methods enables a unique perspective on calculations of many-body systems of electrons.
Simons collaboration on the many-electron problem
References in corpus (11)
- Libxc: a library of exchange and correlation functionals for density functional theory
- Heat-bath Configuration Interaction: An efficient selected CI algorithm inspired by heat-bath sampling
- A spin-adapted Density Matrix Renormalization Group algorithm for quantum chemistry
- A New Generation of Effective Core Potentials for Correlated Calculations
- On Achieving High Accuracy in Quantum Chemical Calculations of 3d Transition Metal Systems: A Comparison of Auxiliary-Field Quantum Monte Carlo with Coupled Cluster, Density Functional Theory, and Experiment for Diatomic Molecules
- Finite temperature quantum embedding theories for correlated systems
- Energies of the first row atoms from quantum Monte Carlo
- Shape and Energy Consistent Pseudopotentials for Correlated Electron systems
- Stochastic multi-reference perturbation theory with application to linearized coupled cluster method
- Correlated Electron Pseudopotentials for 3d-Transition Metals
- Testing self-energy embedding theory in combination with GW
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