Geminal embedding scheme for optimal atomic basis set construction in correlated calculations
出版年份 2015 全文链接
标题
Geminal embedding scheme for optimal atomic basis set construction in correlated calculations
作者
关键词
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出版物
JOURNAL OF CHEMICAL PHYSICS
Volume 143, Issue 24, Pages 244112
出版商
AIP Publishing
发表日期
2015-12-29
DOI
10.1063/1.4938089
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- (2014) Ireneusz W. Bulik et al. JOURNAL OF CHEMICAL PHYSICS
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- (2014) Guglielmo Mazzola et al. Nature Communications
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- (2013) M. Casula et al. PHYSICAL REVIEW B
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- (2010) Michele Casula et al. JOURNAL OF CHEMICAL PHYSICS
- Evidence for a first-order liquid-liquid transition in high-pressure hydrogen from ab initio simulations
- (2010) M. A. Morales et al. PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA
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