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Theory and Applications of Generalized Pipek-Mezey Wannier Functions.
Jónsson EÖ, Lehtola S, Puska M, Jónsson H. Jónsson EÖ, et al. Among authors: lehtola s. J Chem Theory Comput. 2017 Feb 14;13(2):460-474. doi: 10.1021/acs.jctc.6b00809. Epub 2017 Jan 18. J Chem Theory Comput. 2017. PMID: 28099002
The theory for the generation of Wannier functions within the generalized Pipek-Mezey approach (Lehtola, S.; Jonsson, H. J. Chem. Theory Comput. 2014, 10, 642) is presented and an implementation thereof is described. ...
The theory for the generation of Wannier functions within the generalized Pipek-Mezey approach (Lehtola, S.; Jonsson, H. J. Ch …
Efficient implementation of the superposition of atomic potentials initial guess for electronic structure calculations in Gaussian basis sets.
Lehtola S, Visscher L, Engel E. Lehtola S, et al. J Chem Phys. 2020 Apr 14;152(14):144105. doi: 10.1063/5.0004046. J Chem Phys. 2020. PMID: 32295364
The superposition of atomic potentials (SAP) approach has recently been shown to be a simple and efficient way to initialize electronic structure calculations [S. Lehtola, J. Chem. Theory Comput. 15, 1593-1604 (2019)]. Here, we study the differences between effectiv …
The superposition of atomic potentials (SAP) approach has recently been shown to be a simple and efficient way to initialize electronic stru …
75 results