Erratum: On Errors in Hartree—Fock Calculations

An Erratum to Correct Typographical Errors

An Erratum to Correct Typographical Errors

1. Macias-Hernandez SI, Vasquez-Sotelo DS, Ferruzca-Navarro MV, Badillo Sanchez SH, Gutierrez-Martinez J, Nunez-Gaona MA, et al. Proposal and evaluation of a telerehabilitation platform designed for patients with partial rotator cuff tears: a preliminary study. Ann Rehabil Med 2016;40:710-7. 2. Kang JH, Bae HJ, Choi YA, Lee SH, Shin HI. Length of hospital stay after stroke: a Korean nationwide ...

Erratum

Free energy calculations in globular proteins: Methods to reduce errors

The calculation of free energies by computer simulation represents one of the most promising areas in molecular modeling. While the computational methods developed so far give reliable results for liquids or solutions, they are not satisfactory for globular proteins. The reproducibility of the data is poor due to several sources of error. The most important are due to the magnitude of the molec...

Self-interaction errors in density-functional calculations of electronic transport.

All density-functional calculations of single-molecule transport to date have used continuous exchange-correlation approximations. The lack of derivative discontinuity in such calculations leads to the erroneous prediction of metallic transport for insulating molecules. A simple and computationally undemanding atomic self-interaction correction (SIC) opens conduction gaps in I-V characteristics...