Random-phase approximation and its applications in computational chemistry and materials science
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Random-phase approximation and its applications in computational chemistry and materials science. / Ren, Xinguo; Rinke, Patrick; Joas, Christian; Scheffler, Matthias.
I: Journal of Materials Science, Bind 47, Nr. 21, 01.11.2012, s. 7447-7471.Publikation: Bidrag til tidsskrift › Tidsskriftartikel › Forskning › fagfællebedømt
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TY - JOUR
T1 - Random-phase approximation and its applications in computational chemistry and materials science
AU - Ren, Xinguo
AU - Rinke, Patrick
AU - Joas, Christian
AU - Scheffler, Matthias
PY - 2012/11/1
Y1 - 2012/11/1
N2 - The random-phase approximation (RPA) as an approach for computing the electronic correlation energy is reviewed. After a brief account of its basic concept and historical development, the paper is devoted to the theoretical formulations of RPA, and its applications to realistic systems. With several illustrating applications, we discuss the implications of RPA for computational chemistry and materials science. The computational cost of RPA is also addressed which is critical for its widespread use in future applications. In addition, current correction schemes going beyond RPA and directions of further development will be discussed.
AB - The random-phase approximation (RPA) as an approach for computing the electronic correlation energy is reviewed. After a brief account of its basic concept and historical development, the paper is devoted to the theoretical formulations of RPA, and its applications to realistic systems. With several illustrating applications, we discuss the implications of RPA for computational chemistry and materials science. The computational cost of RPA is also addressed which is critical for its widespread use in future applications. In addition, current correction schemes going beyond RPA and directions of further development will be discussed.
UR - http://www.scopus.com/inward/record.url?scp=84875784267&partnerID=8YFLogxK
U2 - 10.1007/s10853-012-6570-4
DO - 10.1007/s10853-012-6570-4
M3 - Journal article
AN - SCOPUS:84875784267
VL - 47
SP - 7447
EP - 7471
JO - Journal of Materials Science
JF - Journal of Materials Science
SN - 0022-2461
IS - 21
ER -
ID: 226826814