期刊
PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA
卷 102, 期 19, 页码 6648-6653出版社
NATL ACAD SCIENCES
DOI: 10.1073/pnas.0408036102
关键词
coupled cluster; density functional theory; second-order Modler-Plesser perturbation theory; mixed quantum/molecular mechanics
资金
- NIGMS NIH HHS [R01 GM040526, GM 40526] Funding Source: Medline
This Perspective provides an overview of state-of-the-art ab initio quantum chemical methodology and applications. The methods that are discussed include coupled cluster theory, localized second-order Moller-Plesset perturbation theory, multireference perturbation approaches, and density functional theory. The accuracy of each approach for key chemical properties is summarized, and the computational performance is analyzed, emphasizing significant advances in algorithms and implementation over the past decade. Incorporation of a condensed-phase environment by means of mixed quantum mechanical/molecular mechanics or self-consistent reaction field techniques, is presented. A wide range of illustrative applications, focusing on materials science and biology, are discussed briefly.
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