88088
8
archive
5016
disk0/00/08/80/88
20240402 06:21:07
20231219 07:24:15
article
show

Aschebrock
Thilo
1218489189

Lebeda
Timo
1225876974

Brütting
Moritz
1231920688

Richter
Rian
1304437183

Schelter
Ingo
1225364094

Kümmel
Stephan
133729338
Exact exchangelike electric response from a metageneralized gradient approximation: A semilocal realization of ultranonlocality
eng
 DDC500530
 112009100
 100000
 110000
 112000
 112009
We review the concept of ultranonlocality in density functional theory and the relation between ultranonlocality, the derivative discontinuity of the exchange energy, and the static electric response in extended molecular systems. We present the construction of a new metageneralized gradient approximation for exchange that captures the ultranonlocal response to a static electric field in very close correspondence to exact exchange, yet at a fraction of its computational cost. This functional, in particular, also captures the dependence of the response on the system size. The static electric polarizabilities of hydrogen chains and oligoacetylene molecules calculated with this metaGGA are quantitatively close to the ones obtained with exact exchange. The chances and challenges associated with the construction of metaGGAs that are intended to combine a substantial derivative discontinuity and ultranonlocality with an accurate description of electronic binding are discussed.
eng
2023
none
The Journal of Chemical Physics
159
23
yes
00219606
234107
doi:10.1063/5.0173776
yes
 Aschebrock Thilo
 Lebeda Timo
 Brütting Moritz
 Richter Rian
 Schelter Ingo
 Kümmel Stephan

Aschebrock
Thilo
1218489189

Lebeda
Timo
1225876974

Brütting
Moritz
1231920688

Richter
Rian
1304437183

Schelter
Ingo
1225364094

Kümmel
Stephan
133729338

solar technologies go hybrid
 bswfk
 dfg
 EliteNetzwerk Bayern
no
info:eurepo/semantics/article