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State of The Art of Molecular Electronic Structure Computations: Correlation Methods, Basis Sets and More最新文献

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An analysis of the performance of coupled cluster methods for K-edge core excitations and ionizations using standard basis sets 用标准基集分析k边核激发和电离的耦合簇方法的性能
State of The Art of Molecular Electronic Structure Computations: Correlation Methods, Basis Sets and More Pub Date : 2019-08-09 DOI: 10.1016/bs.aiq.2019.05.005
Johanna P. Carbone, Lan Cheng, R. H. Myhre, D. Matthews, H. Koch, S. Coriani
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引用次数: 24
Diagnosis of two evaluation paths to density-based descriptors of molecular electronic transitions 基于密度的分子电子跃迁描述符的两种评价路径诊断
State of The Art of Molecular Electronic Structure Computations: Correlation Methods, Basis Sets and More Pub Date : 2019-02-15 DOI: 10.1016/BS.AIQ.2019.04.004
G. Breuil, Kaltrina Shehu, E. Lognon, Sylvain Piti'e, B. Lasorne, T. Etienne
{"title":"Diagnosis of two evaluation paths to density-based descriptors of molecular electronic transitions","authors":"G. Breuil, Kaltrina Shehu, E. Lognon, Sylvain Piti'e, B. Lasorne, T. Etienne","doi":"10.1016/BS.AIQ.2019.04.004","DOIUrl":"https://doi.org/10.1016/BS.AIQ.2019.04.004","url":null,"abstract":"","PeriodicalId":111159,"journal":{"name":"State of The Art of Molecular Electronic Structure Computations: Correlation Methods, Basis Sets and More","volume":"40 1","pages":"0"},"PeriodicalIF":0.0,"publicationDate":"2019-02-15","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"115476514","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
引用次数: 3
Self-consistent electron–nucleus cusp correction for molecular orbitals 分子轨道的自洽电子-核尖点校正
State of The Art of Molecular Electronic Structure Computations: Correlation Methods, Basis Sets and More Pub Date : 2019-02-09 DOI: 10.1016/bs.aiq.2019.03.003
Pierre‐François Loos, A. Scemama, M. Caffarel
{"title":"Self-consistent electron–nucleus cusp correction for molecular orbitals","authors":"Pierre‐François Loos, A. Scemama, M. Caffarel","doi":"10.1016/bs.aiq.2019.03.003","DOIUrl":"https://doi.org/10.1016/bs.aiq.2019.03.003","url":null,"abstract":"","PeriodicalId":111159,"journal":{"name":"State of The Art of Molecular Electronic Structure Computations: Correlation Methods, Basis Sets and More","volume":"370 1","pages":"0"},"PeriodicalIF":0.0,"publicationDate":"2019-02-09","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"134263803","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
引用次数: 1
Physisorption energy of H and H2 on clean Pt(111) as a useful surface energy reference in Quantum Monte Carlo calculation 清洁Pt(111)上H和H2的物理吸附能作为量子蒙特卡罗计算中有用的表面能参考
State of The Art of Molecular Electronic Structure Computations: Correlation Methods, Basis Sets and More Pub Date : 1900-01-01 DOI: 10.1016/BS.AIQ.2019.04.007
Rajesh O. Sharma, P. Hoggan
{"title":"Physisorption energy of H and H2 on clean Pt(111) as a useful surface energy reference in Quantum Monte Carlo calculation","authors":"Rajesh O. Sharma, P. Hoggan","doi":"10.1016/BS.AIQ.2019.04.007","DOIUrl":"https://doi.org/10.1016/BS.AIQ.2019.04.007","url":null,"abstract":"","PeriodicalId":111159,"journal":{"name":"State of The Art of Molecular Electronic Structure Computations: Correlation Methods, Basis Sets and More","volume":"92 1","pages":"0"},"PeriodicalIF":0.0,"publicationDate":"1900-01-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"116669961","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
引用次数: 5
Collision processes using effective potentials 使用有效势的碰撞过程
State of The Art of Molecular Electronic Structure Computations: Correlation Methods, Basis Sets and More Pub Date : 1900-01-01 DOI: 10.1016/BS.AIQ.2019.05.003
A. Mendez, D. Mitnik, J. Miraglia
{"title":"Collision processes using effective potentials","authors":"A. Mendez, D. Mitnik, J. Miraglia","doi":"10.1016/BS.AIQ.2019.05.003","DOIUrl":"https://doi.org/10.1016/BS.AIQ.2019.05.003","url":null,"abstract":"","PeriodicalId":111159,"journal":{"name":"State of The Art of Molecular Electronic Structure Computations: Correlation Methods, Basis Sets and More","volume":"69 1","pages":"0"},"PeriodicalIF":0.0,"publicationDate":"1900-01-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"123159902","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
引用次数: 1
Computing accurate molecular properties in real space using multiresolution analysis 使用多分辨率分析计算真实空间中的精确分子特性
State of The Art of Molecular Electronic Structure Computations: Correlation Methods, Basis Sets and More Pub Date : 1900-01-01 DOI: 10.1016/BS.AIQ.2019.04.003
F. Bischoff
{"title":"Computing accurate molecular properties in real space using multiresolution analysis","authors":"F. Bischoff","doi":"10.1016/BS.AIQ.2019.04.003","DOIUrl":"https://doi.org/10.1016/BS.AIQ.2019.04.003","url":null,"abstract":"","PeriodicalId":111159,"journal":{"name":"State of The Art of Molecular Electronic Structure Computations: Correlation Methods, Basis Sets and More","volume":"12 1","pages":"0"},"PeriodicalIF":0.0,"publicationDate":"1900-01-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"124913381","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
引用次数: 1
Copyright 版权
State of The Art of Molecular Electronic Structure Computations: Correlation Methods, Basis Sets and More Pub Date : 1900-01-01 DOI: 10.1016/s0065-3276(19)30046-2
{"title":"Copyright","authors":"","doi":"10.1016/s0065-3276(19)30046-2","DOIUrl":"https://doi.org/10.1016/s0065-3276(19)30046-2","url":null,"abstract":"","PeriodicalId":111159,"journal":{"name":"State of The Art of Molecular Electronic Structure Computations: Correlation Methods, Basis Sets and More","volume":"72 1","pages":"0"},"PeriodicalIF":0.0,"publicationDate":"1900-01-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"126306406","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
引用次数: 0
Normalizing cluster wavefunctions in the interstitial region within the muffin-tin approximation 在松饼近似的间隙区域内对聚类波函数进行归一化
State of The Art of Molecular Electronic Structure Computations: Correlation Methods, Basis Sets and More Pub Date : 1900-01-01 DOI: 10.1016/BS.AIQ.2019.04.005
D. Gebremedhin, C. Weatherford, B. Wilson
{"title":"Normalizing cluster wavefunctions in the interstitial region within the muffin-tin approximation","authors":"D. Gebremedhin, C. Weatherford, B. Wilson","doi":"10.1016/BS.AIQ.2019.04.005","DOIUrl":"https://doi.org/10.1016/BS.AIQ.2019.04.005","url":null,"abstract":"","PeriodicalId":111159,"journal":{"name":"State of The Art of Molecular Electronic Structure Computations: Correlation Methods, Basis Sets and More","volume":"1 1","pages":"0"},"PeriodicalIF":0.0,"publicationDate":"1900-01-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"130733510","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
引用次数: 0
Two-dimensional Sturmian basis set for bound state calculations 二维Sturmian基集用于约束状态的计算
State of The Art of Molecular Electronic Structure Computations: Correlation Methods, Basis Sets and More Pub Date : 1900-01-01 DOI: 10.1016/BS.AIQ.2019.05.001
J. M. Randazzo, L. U. Ancarani
{"title":"Two-dimensional Sturmian basis set for bound state calculations","authors":"J. M. Randazzo, L. U. Ancarani","doi":"10.1016/BS.AIQ.2019.05.001","DOIUrl":"https://doi.org/10.1016/BS.AIQ.2019.05.001","url":null,"abstract":"","PeriodicalId":111159,"journal":{"name":"State of The Art of Molecular Electronic Structure Computations: Correlation Methods, Basis Sets and More","volume":"215 1","pages":"0"},"PeriodicalIF":0.0,"publicationDate":"1900-01-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"132238524","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
引用次数: 0
Unified construction of Fermi, Pauli and exchange-correlation potentials 费米、泡利和交换相关势的统一构造
State of The Art of Molecular Electronic Structure Computations: Correlation Methods, Basis Sets and More Pub Date : 1900-01-01 DOI: 10.1016/bs.aiq.2019.04.002
V. Staroverov, Egor Ospadov
{"title":"Unified construction of Fermi, Pauli and exchange-correlation potentials","authors":"V. Staroverov, Egor Ospadov","doi":"10.1016/bs.aiq.2019.04.002","DOIUrl":"https://doi.org/10.1016/bs.aiq.2019.04.002","url":null,"abstract":"","PeriodicalId":111159,"journal":{"name":"State of The Art of Molecular Electronic Structure Computations: Correlation Methods, Basis Sets and More","volume":"2644 1","pages":"0"},"PeriodicalIF":0.0,"publicationDate":"1900-01-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"133040761","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
引用次数: 4
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