most citedLagrangian approach to the semi-relativistic electron dynamics in the mean-field approximation

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cond-mat.mtrl-sci2019★ 18 cited

Bridging molecular dynamics and correlated wave-function methods for accurate finite-temperature properties

Dario Rocca, Anant Dixit, Michael Badawi +3

We introduce the "selPT" perturbative approach, based on ab initio molecular dynamics (AIMD), for computing accurate finite-temperature properties by efficiently using correlated w…