Stimulated by the difficulty of deriving effective kinetic energy functionals of the electron density, the authors consider using the local kinetic energy as the fundamental descriptor for molecular systems. In this ansatz, the electron density must be expressed as a functional of the local kinetic energy. There are similar results for other quantities, including the local temperature and the Kohn-Sham potential. One potential advantage of these approaches—and especially the approach based on the local temperature—is the chemical relevance of the fundamental descriptor.
REFERENCES
1.
2.
E.
Fermi
, Z. Phys.
48
, 73
(1928
).3.
W.
Kohn
and L. J.
Sham
, Phys. Rev.
140
, A1133
(1965
).4.
Y. A.
Wang
and E. A.
Carter
, Orbital-Free Kinetic-Energy Density Functional Theory
, edited by S. D.
Schwartz
(Kluwer
, Dordrecht
, 2000
), Chap. 5, pp. 117
–184
.5.
6.
V. V.
Karasiev
, E. V.
Ludena
, and A. N.
Artemyev
, Phys. Rev. A
62
, 062510
(2000
).7.
E. S.
Kryachko
and E. V.
Ludena
, Phys. Rev. A
43
, 2179
(1991
).8.
P. W.
Ayers
, Theor. Chem. Acc.
110
, 267
(2003
).9.
I. A.
Howard
, N. H.
March
, and P. W.
Ayers
, Chem. Phys. Lett.
385
, 231
(2004
).10.
P. W.
Ayers
, Proc. Natl. Acad. Sci. U.S.A.
97
, 1959
(2000
).11.
P.
Geerlings
, F.
De Proft
, and P. W.
Ayers
, Theor. Comput. Chem.
19
, 1
(2007
).12.
F.
De Proft
, P. W.
Ayers
, K. D.
Sen
, and P.
Geerlings
, J. Chem. Phys.
120
, 9969
(2004
).13.
K. D.
Sen
, F.
De Proft
, A.
Borgoo
, and P.
Geerlings
, Chem. Phys. Lett.
410
, 70
(2005
).14.
A.
Borgoo
, M.
Godefroid
, K. D.
Sen
, F.
De Proft
, and P.
Geerlings
, Chem. Phys. Lett.
399
, 363
(2004
).15.
P.
Geerlings
, G.
Boon
, C.
Van Alsenoy
, and F.
De Proft
, Int. J. Quantum Chem.
101
, 722
(2005
).16.
P. W.
Ayers
, F.
De Proft
, and P.
Geerlings
, Phys. Rev. A
75
, 012508
(2007
).17.
P. W.
Ayers
, Phys. Rev. A
71
, 062506
(2005
).18.
T. K.
Ng
, Phys. Rev. B
44
, 2407
(1991
).19.
P. W.
Ayers
, S.
Golden
, and M.
Levy
, J. Chem. Phys.
124
, 054101
(2006
).20.
21.
L.
Cohen
, J. Chem. Phys.
80
, 4277
(1984
).22.
L.
Cohen
, J. Chem. Phys.
70
, 788
(1979
).23.
P. W.
Ayers
, R. G.
Parr
, and A.
Nagy
, Int. J. Quantum Chem.
90
, 309
(2002
).24.
25.
J. P.
Perdew
, R. G.
Parr
, M.
Levy
, and J. L.
Balduz
, Jr., Phys. Rev. Lett.
49
, 1691
(1982
).26.
E. H.
Lieb
, Int. J. Quantum Chem.
24
, 243
(1983
).27.
S. J.
Chakravorty
and E. R.
Davidson
, J. Phys. Chem.
100
, 6167
(1996
).28.
S. J.
Chakravorty
, S. R.
Gwaltney
, E. R.
Davidson
, F. A.
Parpia
, and C. F.
Fischer
, Phys. Rev. A
47
, 3649
(1993
).29.
P.
Phillips
and E. R.
Davidson
, The Chemical Potential of Interacting Fermions in a Harmonic Potential
, edited by J. P.
Dahl
and J.
Avery
(Plenum
, New York
, 1984
), pp. 43
–52
.30.
S. K.
Ghosh
and M.
Berkowitz
, J. Chem. Phys.
83
, 2976
(1985
).31.
S. K.
Ghosh
, M.
Berkowitz
, and R. G.
Parr
, Proc. Natl. Acad. Sci. U.S.A.
81
, 8028
(1984
).32.
H. L.
Schmider
and A. D.
Becke
, THEOCHEM
527
, 51
(2000
).33.
34.
35.
R. T.
Pack
and W. B.
Brown
, J. Chem. Phys.
45
, 556
(1966
).36.
E.
Steiner
, J. Chem. Phys.
39
, 2365
(1963
).37.
S. K.
Ghosh
and R. G.
Parr
, Phys. Rev. A
34
, 785
(1986
).38.
R. G.
Parr
, K.
Rupnik
, and S. K.
Ghosh
, Phys. Rev. Lett.
56
, 1555
(1986
).39.
W.
Yang
, R. G.
Parr
, and C.
Lee
, Phys. Rev. A
34
, 4586
(1986
).40.
C.
Lee
, W.
Yang
, and R. G.
Parr
, Phys. Rev. B
37
, 785
(1988
).41.
S. N.
Maximoff
and G. E.
Scuseria
, J. Chem. Phys.
114
, 10591
(2001
).42.
J. P.
Perdew
, S.
Kurth
, A.
Zupan
, and P.
Blaha
, Phys. Rev. Lett.
82
, 2544
(1999
).43.
A. D.
Becke
, Int. J. Quantum Chem.
23
, 1915
(1983
).44.
A. D.
Becke
, J. Comput. Chem.
20
, 63
(1999
).45.
46.
T.
Van Voorhis
and G. E.
Scuseria
, J. Chem. Phys.
109
, 400
(1998
).47.
T.
Van Voorhis
and G. E.
Scuseria
, Mol. Phys.
92
, 601
(1997
).48.
Z. X.
Qian
and V.
Sahni
, Int. J. Quantum Chem.
80
, 555
(2000
).49.
Z. X.
Qian
and V.
Sahni
, Int. J. Quantum Chem.
79
, 205
(2000
).50.
S. B.
Liu
, P. W.
Ayers
, and R. G.
Parr
, J. Chem. Phys.
111
, 6197
(1999
).51.
P. W.
Ayers
and M.
Levy
, J. Chem. Phys.
115
, 4438
(2001
).52.
A.
Gorling
, Phys. Rev. Lett.
83
, 5459
(1999
).53.
A. K.
Theophilou
and V.
Glushkov
, Int. J. Quantum Chem.
104
, 538
(2005
).54.
A. K.
Theophilou
and V. N.
Glushkov
, J. Chem. Phys.
124
, 034105
(2006
).55.
S.
Thanos
and A. K.
Theophilou
, J. Chem. Phys.
124
, 204109
(2006
).56.
W. T.
Yang
, P. W.
Ayers
, and Q.
Wu
, Phys. Rev. Lett.
92
, 146404
(2004
).57.
58.
X. Y.
Pan
, V.
Sahni
, and L.
Massa
, Phys. Rev. Lett.
93
, 130401
(2004
).59.
K.
Higuchi
and M.
Higuchi
, Phys. Rev. B
69
, 165118
(2004
).60.
M.
Higuchi
and K.
Higuchi
, Phys. Rev. B
69
, 035113
(2004
).61.
P.
Ziesche
, Phys. Lett. A
195
, 213
(1994
).62.
P. W.
Ayers
, J. Math. Phys.
46
, 062107
(2005
).63.
A.
Nagy
, Phys. Rev. A
66
, 022505
(2002
).64.
P. W.
Ayers
, Phys. Rev. A
74
, 042502
(2006
).65.
C.
Lee
and R. G.
Parr
, Phys. Rev. A
35
, 2377
(1987
).66.
67.
A. D.
Becke
and K. E.
Edgecombe
, J. Chem. Phys.
92
, 5397
(1990
).68.
M.
Berkowitz
, Chem. Phys. Lett.
129
, 486
(1986
).69.
70.
P.
Sjoberg
, J. S.
Murray
, T.
Brinck
, and P.
Politzer
, Can. J. Chem.
68
, 1440
(1990
).71.
P.
Geerlings
, F.
De Proft
, and W.
Langenaeker
, Chem. Rev. (Washington, D.C.)
103
, 1793
(2003
).72.
P. W.
Ayers
, J. S. M.
Anderson
, and L. J.
Bartolotti
, Int. J. Quantum Chem.
101
, 520
(2005
).73.
R. G.
Parr
and W.
Yang
, J. Am. Chem. Soc.
106
, 4049
(1984
).74.
P. W.
Ayers
and M.
Levy
, Theor. Chem. Acc.
103
, 353
(2000
).75.
A.
Nagy
and K. D.
Sen
, J. Chem. Phys.
115
, 6300
(2001
).76.
A.
Nagy
and K. D.
Sen
, Chem. Phys. Lett.
332
, 154
(2000
).77.
A.
Nagy
and K. D.
Sen
, J. Phys. B
33
, 1745
(2000
).78.
J.
Katriel
and E. R.
Davidson
, Proc. Natl. Acad. Sci. U.S.A.
77
, 4403
(1980
).79.
80.
A.
Nagy
, Int. J. Quantum Chem.
70
, 681
(1998
).81.
P. W.
Ayers
, M.
Levy
, and A.
Nagy
(unpublished).© 2007 American Institute of Physics.
2007
American Institute of Physics
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