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Structural Optimization by Quantum Monte Carlo: Investigating the Low-Lying Excited States of Ethylene.
Barborini M, Sorella S, Guidoni L. Barborini M, et al. Among authors: sorella s. J Chem Theory Comput. 2012 Apr 10;8(4):1260-1269. doi: 10.1021/ct200724q. J Chem Theory Comput. 2012. PMID: 24634617 Free PMC article.
Using the efficient structural optimization method based on renormalization techniques and on adjoint differentiation algorithms recently proposed [Sorella, S.; Capriotti, L. J. Chem. Phys.2010, 133, 234111], we present the variational convergence of both wave funct …
Using the efficient structural optimization method based on renormalization techniques and on adjoint differentiation algorithms recently pr …
95 results