The density matrix renormalization group in chemistry and molecular physics: Recent developments and new challenges

被引:213
作者
Baiardi, Alberto [1 ]
Reiher, Markus [1 ]
机构
[1] Swiss Fed Inst Technol, Lab Phys Chem, Vladimir Prelog Weg 2, CH-8093 Zurich, Switzerland
关键词
2ND-ORDER PERTURBATION-THEORY; BATH CONFIGURATION-INTERACTION; ELECTRONIC WAVE-FUNCTIONS; COUPLED-CLUSTER METHODS; AB-INITIO CALCULATIONS; FUNCTIONAL-THEORY; PRODUCT STATES; EXCITED-STATES; VIBRATIONAL SPECTROSCOPY; TRANSCORRELATED METHOD;
D O I
10.1063/1.5129672
中图分类号
O64 [物理化学(理论化学)、化学物理学];
学科分类号
070304 ; 081704 ;
摘要
In the past two decades, the density matrix renormalization group (DMRG) has emerged as an innovative new method in quantum chemistry relying on a theoretical framework very different from that of traditional electronic structure approaches. The development of the quantum chemical DMRG has been remarkably fast: it has already become one of the reference approaches for large-scale multiconfigurational calculations. This perspective discusses the major features of DMRG, highlighting its strengths and weaknesses also in comparison with other novel approaches. The method is presented following its historical development, starting from its original formulation up to its most recent applications. Possible routes to recover dynamical correlation are discussed in detail. Emerging new fields of applications of DMRG are explored, such as its time-dependent formulation and the application to vibrational spectroscopy. Published under license by AIP Publishing.
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页数:22
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