The evaluation of atomic polar tensors and Born Effective Charge (BEC) tensors from Density Functional Perturbation Theory (DFPT) has been implemented in the CP2K code package. This implementation is based on a combination of the Gaussian and plane wave approach for the description of basis functions and arising potentials. The presence of non-local pseudo-potentials has been considered, as well as contributions arising from the basis functions being centered on the atoms. Simulations of both periodic and non-periodic systems have been implemented and carried out. Dipole strengths and infrared absorption spectra have been calculated for two isomers of the tripeptide Ser–Pro–Ala using DFPT and are compared to the results of standard vibrational analyses using finite differences. The spectra are then decomposed into five subsets by employing localized molecular orbitals/maximally localized Wannier functions, and the results are discussed. Moreover, group coupling matrices are employed for visualization of results. Furthermore, the BECs and partial charges of the surface atoms of a periodic (101) anatase (TiO2) slab have been investigated in a periodic framework.

1.
E. B.
Wilson
,
J. C.
Decius
,
P. C.
Cross
, and
B. R.
Sundheim
,
J. Electrochem. Soc.
102
,
235C
(
1955
).
2.
R.
Schweitzer-Stenner
,
Vib. Spectrosc.
42
,
98
(
2006
).
3.
T. M.
Miller
and
B.
Bederson
,
Atomic and Molecular Polarizabilities-A Review of Recent Advances
(
Academic Press
,
1978
), pp.
1
55
.
4.
X.
Gonze
and
C.
Lee
,
Phys. Rev. B
55
,
10355
(
1997
).
5.
X.
Wang
and
D.
Vanderbilt
,
Phys. Rev. B
75
,
115116
(
2007
).
6.
A.
Milani
and
C.
Castiglioni
,
J. Mol. Struct.: THEOCHEM
955
,
158
(
2010
).
7.
M.
Gussoni
,
C.
Castiglioni
,
M. N.
Ramos
,
M.
Rui
, and
G.
Zerbi
,
J. Mol. Struct.
224
,
445
(
1990
).
8.
W.
England
,
L. S.
Salmon
, and
K.
Ruedenberg
,
Molecular Orbitals
(
Springer Berlin Heidelberg
,
Berlin, Heidelberg
,
1971
), pp.
31
123
.
9.
H.
Weinstein
,
R.
Pauncz
, and
M.
Cohen
,
Localized Molecular Orbitals
(
Academic Press
,
1971
), pp.
97
140
.
10.
G. H.
Wannier
,
Phys. Rev.
52
,
191
(
1937
).
11.
D.
Xiao
,
M.-C.
Chang
, and
Q.
Niu
,
Rev. Mod. Phys.
82
,
1959
(
2010
).
12.
N.
Marzari
and
D.
Vanderbilt
,
Phys. Rev. B
56
,
12847
(
1997
).
13.
J.
VandeVondele
,
M.
Krack
,
F.
Mohamed
,
M.
Parrinello
,
T.
Chassaing
, and
J.
Hutter
,
Comput. Phys. Commun.
167
,
103
(
2005
).
14.
X.
Gonze
,
Phys. Rev. A
52
,
1096
(
1995
).
15.
R. M.
Sternheimer
,
Phys. Rev.
96
,
951
(
1954
).
16.
G. D.
Mahan
,
Phys. Rev. A
22
,
1780
(
1980
).
17.
J. L.
Dodds
,
R.
McWeeny
,
W. T.
Raynes
, and
J. P.
Riley
,
Mol. Phys.
33
,
611
(
1977
).
18.
J. L.
Dodds
,
R.
McWeeny
, and
A. J.
Sadlej
,
Mol. Phys.
34
,
1779
(
1977
).
19.
A.
Putrino
,
D.
Sebastiani
, and
M.
Parrinello
,
J. Chem. Phys.
113
,
7102
(
2000
).
20.
S.
Baroni
,
S.
de Gironcoli
,
A.
Dal Corso
, and
P.
Giannozzi
,
Rev. Mod. Phys.
73
,
515
(
2001
).
21.
S.
Goedecker
,
M.
Teter
, and
J.
Hutter
,
Phys. Rev. B
54
,
1703
(
1996
).
22.
J. A.
Pople
,
R.
Krishnan
,
H. B.
Schlegel
, and
J. S.
Binkley
,
Int. J. Quantum Chem.
16
,
225
(
1979
).
23.
C.
Ochsenfeld
and
M.
Head-Gordon
,
Chem. Phys. Lett.
270
,
399
(
1997
).
24.
H.
Shang
,
C.
Carbogno
,
P.
Rinke
, and
M.
Scheffler
,
Comput. Phys. Commun.
215
,
26
(
2017
).
25.
W. B.
Person
and
J. H.
Newton
,
J. Chem. Phys.
61
,
1040
(
1974
).
26.
P. J.
Stephens
,
J. Phys. Chem.
89
,
748
(
1985
).
27.
D.
Porezag
and
M. R.
Pederson
,
Phys. Rev. B
54
,
7830
(
1996
).
28.
S.
Luber
,
M.
Iannuzzi
, and
J.
Hutter
,
J. Chem. Phys.
141
,
094503
(
2014
).
29.
S.
Luber
,
J. Chem. Phys.
141
,
234110
(
2014
).
30.
S.
Luber
,
J. Chem. Theory Comput.
13
,
1254
(
2017
).
31.
S.
Luber
,
Phys. Chem. Chem. Phys.
20
,
28751
(
2018
).
32.
J.
Mattiat
and
S.
Luber
,
J. Chem. Phys.
151
,
234110
(
2019
).
33.
J.
Mattiat
and
S.
Luber
,
Chem. Phys.
527
,
110464
(
2019
).
34.
J.
Mattiat
and
S.
Luber
,
J. Chem. Theory Comput.
17
(
1
),
344
(
2021
).
35.
V. P.
Nicu
,
J.
Neugebauer
,
S. K.
Wolff
, and
E. J.
Baerends
,
Theor. Chem. Acc.
119
,
245
(
2008
).
36.
T.
Frederiksen
,
M.
Paulsson
,
M.
Brandbyge
, and
A.-P.
Jauho
,
Phys. Rev. B
75
,
205413
(
2007
).
37.
R.
Resta
,
Rev. Mod. Phys.
66
,
899
(
1994
).
38.
R.
Resta
,
Phys. Rev. Lett.
80
,
1800
(
1998
).
39.
J.
Autschbach
and
H. F.
King
,
J. Chem. Phys.
133
,
044109
(
2010
).
40.
S. E.
Luber
, “
Theoretical approaches for spectroscopy and catalysis in the condensed phase
,” Habilitation thesis,
University of Zurich
,
Zurich
,
2016
.
41.
J. P.
Perdew
,
K.
Burke
, and
M.
Ernzerhof
,
Phys. Rev. Lett.
77
,
3865
(
1996
).
42.
C.
Hartwigsen
,
S.
Goedecker
, and
J.
Hutter
,
Phys. Rev. B
58
,
3641
(
1998
).
43.
M.
Krack
,
Theor. Chem. Acc.
114
,
145
(
2005
).
44.
J.
VandeVondele
and
J.
Hutter
,
J. Chem. Phys.
127
,
114105
(
2007
).
45.
U.
Borštnik
,
J.
VandeVondele
,
V.
Weber
, and
J.
Hutter
,
Parallel Comput.
40
,
47
(
2014
).
46.
M.
Frigo
and
S. G.
Johnson
,
Proc. IEEE
93
,
216
(
2005
).
47.
S.
Grimme
,
J.
Antony
,
S.
Ehrlich
, and
H.
Krieg
,
J. Chem. Phys.
132
,
154104
(
2010
).
48.
L.
Bengtsson
,
Phys. Rev. B
59
,
12301
(
1999
).
49.
F. X.
Schmid
,
Annu. Rev. Biophys. Biomol. Struct.
22
,
123
(
1993
).
50.
K.
Lang
,
F. X.
Schmid
, and
G.
Fischer
,
Nature
329
,
268
(
1987
).
51.
C. A.
Swenson
,
Biopolymers
10
,
2591
(
1971
).
52.
R. K.
Dukor
and
T. A.
Keiderling
,
Biospectroscopy
2
,
83
(
1996
).
53.
D.
Miyata
,
H.
Hiramatsu
, and
T.
Nakabayashi
,
Chem. Phys. Lett.
718
,
27
(
2019
).
54.
55.
C.
Lee
and
X.
Gonze
,
Phys. Rev. B
49
,
14730
(
1994
).
56.
M.
Posternak
,
A.
Baldereschi
,
E. J.
Walter
, and
H.
Krakauer
,
Phys. Rev. B
74
,
125113
(
2006
).
57.
G.
Cangiani
,
A.
Baldereschi
,
M.
Posternak
, and
H.
Krakauer
,
Phys. Rev. B
69
,
121101
(
2004
).
58.
P.
Hohenberg
and
W.
Kohn
,
Phys. Rev.
136
,
B864
(
1964
).
59.
A.
Vittadini
,
M.
Casarin
, and
A.
Selloni
,
Theor. Chem. Acc.
117
,
663
(
2007
).
60.
F.
Labat
,
P.
Baranek
, and
C.
Adamo
,
J. Chem. Theory Comput.
4
,
341
(
2008
).
61.
J.
Cioslowski
,
Phys. Rev. Lett.
62
,
1469
(
1989
).
62.
A.
Walsh
,
A. A.
Sokol
,
J.
Buckeridge
,
D. O.
Scanlon
, and
C. R. A.
Catlow
,
J. Phys. Chem. Lett.
8
,
2074
(
2017
).
63.
D.
Koch
and
S.
Manzhos
,
J. Phys. Chem. Lett.
8
,
1593
(
2017
).
64.
L. G.
Wade
,
Organic Chemistry
(
Prentice-Hall
,
Upper Saddle River, NJ
,
2003
).
65.
S.
Obara
and
A.
Saika
,
J. Chem. Phys.
84
,
3963
(
1986
).
You do not currently have access to this content.