Random-phase approximation and its applications in computational chemistry and materials science

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

SN - 0022-2461

VL - 47

SP - 7447

EP - 7471

JO - Journal of Materials Science

JF - Journal of Materials Science

IS - 21

ER -