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1.
1. S. Fux, C. R. Jacob, J. Neugebauer, L. Visscher, and M. Reiher, J. Chem. Phys. 132, 164101 (2010).
http://dx.doi.org/10.1063/1.3376251
2.
2. P. Cortona, Phys. Rev. B 44, 8454 (1991).
http://dx.doi.org/10.1103/PhysRevB.44.8454
3.
3. T. A. Wesołowski and A. Warshel, J. Phys. Chem. 97, 8050 (1993).
http://dx.doi.org/10.1021/j100132a040
4.
4. T. A. Wesolowski, “One-electron equations for embedded electron density: Challenge for theory and practical payoffs in multi-level modelling of complex polyatomic systems,” in Computational Chemistry: Reviews of Current Trends, Vol. 10, edited by J. Leszczynski (World Scientific, Singapore, 2006), pp. 182.
5.
5. T. A. Wesolowski, Phys. Rev. A 77, 012504 (2008).
http://dx.doi.org/10.1103/PhysRevA.77.012504
6.
6. K. Pernal and T. A. Wesolowski, Int. J. Quantum Chem. 109, 2520 (2009).
http://dx.doi.org/10.1002/qua.22016
7.
7. T. A. Wesolowski, H. Chermette, and J. Weber, J. Chem. Phys. 105, 9182 (1996).
http://dx.doi.org/10.1063/1.472823
8.
8. T. A. Wesolowski, J. Chem. Phys. 106, 8516 (1997).
http://dx.doi.org/10.1063/1.473907
9.
9. Y. A. Bernard, M. Dulak, J. W. Kaminski, and T. A. Wesolowski, J. Phys. A 41, 055302 (2008).
http://dx.doi.org/10.1088/1751-8113/41/5/055302
10.
10. A. W. Götz, S. M. Beyhan, and L. Visscher, J. Chem. Theory Comput. 5, 3161 (2009).
http://dx.doi.org/10.1021/ct9001784
11.
11. O. Roncero, M. P. de Lara-Castells, P. Villarreal, F. Flores, J. Ortega, M. Paniagua, and A. Aguado, J. Chem. Phys. 129, 184104 (2008).
http://dx.doi.org/10.1063/1.3007987
12.
12. J. D. Goodpaster, A. Nandini, F. R. Manby, and T. F. Miller III, J. Chem. Phys. 133, 084103 (2010).
http://dx.doi.org/10.1063/1.3474575
13.
13. T. A. Wesolowski, J. Phys. A 36, 10607 (2003).
http://dx.doi.org/10.1088/0305-4470/36/42/013
14.
14. C. R. Jacob, S. M. Beyhan, and L. Visscher, J. Chem. Phys. 126, 234116 (2007).
http://dx.doi.org/10.1063/1.2743013
15.
15. J.-M. Garcia Lastra, J. W. Kaminski, and T. A. Wesolowski, J. Chem. Phys. 129, 074107 (2008).
http://dx.doi.org/10.1063/1.2969814
16.
16. M. E. Casida and T. A. Wesolowski, Int. J. Quantum Chem. 96, 577 (2004).
http://dx.doi.org/10.1002/qua.10744
17.
17. T. A. Wesolowski, J. Am. Chem. Soc. 126, 11444 (2004).
http://dx.doi.org/10.1021/ja048846g
18.
18. A. Savin and T. A. Wesolowski, Prog. Theor. Chem. Phys. 19, 327 (2009).
http://dx.doi.org/10.1007/978-90-481-2596-8
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/content/aip/journal/jcp/135/2/10.1063/1.3609108
2011-07-12
2016-12-08

Abstract

Several assertions which are incorrect or might be misleadingly interpreted as well as omissions of issues concerning the non-additive kinetic energy potential made by Fux et al. are analyzed. They concern issues of great importance for any computational method based on the orbital-free embedding theory: evaluation of the total energy, approximating the non-additive kinetic potential, exact properties of non-additive kinetic energy potential. In a nutshell, the authors do not distinguish between two different quantities: the functional, i.e., the correspondence assigning the non-additive kinetic potential to a pair of electron densities and the function (the potential itself).

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