Format:
Online-Ressource
ISSN:
1521-3951
Content:
Abstract: Predicting which crystalline modifications can exist in a chemical system requires the global exploration of its energy landscape. Due to the large computational effort involved, in the past this search for sufficiently stable minima has been performed employing a variety of empirical potentials and cost functions followed by a local optimization on the ab initio level. However, this might introduce some bias favoring certain types of chemical bonding and entails the risk of overlooking important modifications that are not modeled accurately using empirical potentials. In order to overcome this critical limitation, it is necessary to employ ab initio energy functions during the global optimization phase of the structure prediction. In this paper, we review the current state of the field of structure prediction on the ab initio level.
In:
volume:247
In:
number:1
In:
year:2009
In:
pages:23-39
In:
extent:17
In:
Physica status solidi / B. B, Basic research, Weinheim : Wiley-VCH, 1961-, 247, Heft 1 (2009), 23-39 (gesamt 17), 1521-3951
Language:
English
DOI:
10.1002/pssb.200945246
URN:
urn:nbn:de:101:1-2023041905014061636532
URL:
https://doi.org/10.1002/pssb.200945246
URL:
https://nbn-resolving.org/urn:nbn:de:101:1-2023041905014061636532
URL:
https://d-nb.info/1286583489/34
URL:
https://doi.org/10.1002/pssb.200945246
Bookmarklink