Pub Date : 2007-03-14DOI: 10.1002/9780470142943.CH1
H. Werner
{"title":"Matrix-formulated direct multiconfiguration self-consistent field and multiconfiguration reference configuration-interaction methods","authors":"H. Werner","doi":"10.1002/9780470142943.CH1","DOIUrl":"https://doi.org/10.1002/9780470142943.CH1","url":null,"abstract":"","PeriodicalId":50874,"journal":{"name":"Advances in Chemical Physics","volume":"68 1","pages":"1-62"},"PeriodicalIF":0.0,"publicationDate":"2007-03-14","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://sci-hub-pdf.com/10.1002/9780470142943.CH1","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"51163282","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}
Pub Date : 2007-03-14DOI: 10.1002/9780470143841.CH1
G. Nicolis, I. Prigogine, P. Glansdorff
{"title":"On the mechanism of instabilities in nonlinear systems","authors":"G. Nicolis, I. Prigogine, P. Glansdorff","doi":"10.1002/9780470143841.CH1","DOIUrl":"https://doi.org/10.1002/9780470143841.CH1","url":null,"abstract":"","PeriodicalId":50874,"journal":{"name":"Advances in Chemical Physics","volume":"32 1","pages":"1-11"},"PeriodicalIF":0.0,"publicationDate":"2007-03-14","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"51164601","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}
Pub Date : 2007-03-14DOI: 10.1002/9780470141199.CH2
R. Berry, J. Krause
{"title":"Independent and Collective Behavior Within Atoms and Molecules","authors":"R. Berry, J. Krause","doi":"10.1002/9780470141199.CH2","DOIUrl":"https://doi.org/10.1002/9780470141199.CH2","url":null,"abstract":"","PeriodicalId":50874,"journal":{"name":"Advances in Chemical Physics","volume":"70 1","pages":"35-51"},"PeriodicalIF":0.0,"publicationDate":"2007-03-14","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://sci-hub-pdf.com/10.1002/9780470141199.CH2","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"51148371","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}
Pub Date : 2007-03-14DOI: 10.1002/9780470141250.CH3
K. Binder, D. Landau
{"title":"Monte Carlo Calculations on Phase Transitions in Adsorbed Layers","authors":"K. Binder, D. Landau","doi":"10.1002/9780470141250.CH3","DOIUrl":"https://doi.org/10.1002/9780470141250.CH3","url":null,"abstract":"","PeriodicalId":50874,"journal":{"name":"Advances in Chemical Physics","volume":"76 1","pages":"91-152"},"PeriodicalIF":0.0,"publicationDate":"2007-03-14","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://sci-hub-pdf.com/10.1002/9780470141250.CH3","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"51149553","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}
Pub Date : 2007-03-14DOI: 10.1002/9780470141267.CH7
C. Knobler
{"title":"Recent Developments in the Study of Monolayers at the Air‐Water Interface","authors":"C. Knobler","doi":"10.1002/9780470141267.CH7","DOIUrl":"https://doi.org/10.1002/9780470141267.CH7","url":null,"abstract":"","PeriodicalId":50874,"journal":{"name":"Advances in Chemical Physics","volume":"77 1","pages":"397-449"},"PeriodicalIF":0.0,"publicationDate":"2007-03-14","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://sci-hub-pdf.com/10.1002/9780470141267.CH7","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"51149785","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}
Pub Date : 2007-03-14DOI: 10.1002/9780470141267.CH9
Y. Volodin, V. Zvyagin, A. Ivanova, V. Barelko
{"title":"On the Theory of the Origin of Spatially Nonuniform Stationary States (Dissipative Structures) in Heterogeneous Catalytic Systems","authors":"Y. Volodin, V. Zvyagin, A. Ivanova, V. Barelko","doi":"10.1002/9780470141267.CH9","DOIUrl":"https://doi.org/10.1002/9780470141267.CH9","url":null,"abstract":"","PeriodicalId":50874,"journal":{"name":"Advances in Chemical Physics","volume":"77 1","pages":"551-606"},"PeriodicalIF":0.0,"publicationDate":"2007-03-14","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://sci-hub-pdf.com/10.1002/9780470141267.CH9","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"51149819","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}
Pub Date : 2007-03-14DOI: 10.1002/9780470141267.CH3
C. W. Bauschlicher, S. Langhoff, P. Taylor
An important goal of quantum chemical calculations is to provide an understanding of chemical bonding and molecular electronic structure. A second goal, the prediction of energy differences to chemical accuracy, has been much harder to attain. First, the computational resources required to achieve such accuracy are very large, and second, it is not straightforward to demonstrate that an apparently accurate result, in terms of agreement with experiment, does not result from a cancellation of errors. Recent advances in electronic structure methodology, coupled with the power of vector supercomputers, have made it possible to solve a number of electronic structure problems exactly using the full configuration interaction (FCI) method within a subspace of the complete Hilbert space. These exact results can be used to benchmark approximate techniques that are applicable to a wider range of chemical and physical problems. The methodology of many-electron quantum chemistry is reviewed. Methods are considered in detail for performing FCI calculations. The application of FCI methods to several three-electron problems in molecular physics are discussed. A number of benchmark applications of FCI wave functions are described. Atomic basis sets and the development of improved methods for handling very large basis sets are discussed: these are then applied to a number of chemical and spectroscopic problems; to transition metals; and to problems involving potential energy surfaces. Although the experiences described give considerable grounds for optimism about the general ability to perform accurate calculations, there are several problems that have proved less tractable, at least with current computer resources, and these and possible solutions are discussed.
{"title":"Accurate quantum chemical calculations","authors":"C. W. Bauschlicher, S. Langhoff, P. Taylor","doi":"10.1002/9780470141267.CH3","DOIUrl":"https://doi.org/10.1002/9780470141267.CH3","url":null,"abstract":"An important goal of quantum chemical calculations is to provide an understanding of chemical bonding and molecular electronic structure. A second goal, the prediction of energy differences to chemical accuracy, has been much harder to attain. First, the computational resources required to achieve such accuracy are very large, and second, it is not straightforward to demonstrate that an apparently accurate result, in terms of agreement with experiment, does not result from a cancellation of errors. Recent advances in electronic structure methodology, coupled with the power of vector supercomputers, have made it possible to solve a number of electronic structure problems exactly using the full configuration interaction (FCI) method within a subspace of the complete Hilbert space. These exact results can be used to benchmark approximate techniques that are applicable to a wider range of chemical and physical problems. The methodology of many-electron quantum chemistry is reviewed. Methods are considered in detail for performing FCI calculations. The application of FCI methods to several three-electron problems in molecular physics are discussed. A number of benchmark applications of FCI wave functions are described. Atomic basis sets and the development of improved methods for handling very large basis sets are discussed: these are then applied to a number of chemical and spectroscopic problems; to transition metals; and to problems involving potential energy surfaces. Although the experiences described give considerable grounds for optimism about the general ability to perform accurate calculations, there are several problems that have proved less tractable, at least with current computer resources, and these and possible solutions are discussed.","PeriodicalId":50874,"journal":{"name":"Advances in Chemical Physics","volume":"77 1","pages":"103-161"},"PeriodicalIF":0.0,"publicationDate":"2007-03-14","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://sci-hub-pdf.com/10.1002/9780470141267.CH3","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"51150141","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}
Pub Date : 2007-03-14DOI: 10.1002/9780470141427.CH1
D. Micha, E. Vilallonga
{"title":"The Collisional Time‐Correlation Function Approach to Molecular Energy Transfer","authors":"D. Micha, E. Vilallonga","doi":"10.1002/9780470141427.CH1","DOIUrl":"https://doi.org/10.1002/9780470141427.CH1","url":null,"abstract":"","PeriodicalId":50874,"journal":{"name":"Advances in Chemical Physics","volume":"84 1","pages":"1-72"},"PeriodicalIF":0.0,"publicationDate":"2007-03-14","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://sci-hub-pdf.com/10.1002/9780470141427.CH1","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"51152014","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}
Pub Date : 2007-03-14DOI: 10.1002/9780470141427.CH3
M. Kimura, M. Inokuti, M. Dillon
{"title":"Electron Degradation in Molecular Substances","authors":"M. Kimura, M. Inokuti, M. Dillon","doi":"10.1002/9780470141427.CH3","DOIUrl":"https://doi.org/10.1002/9780470141427.CH3","url":null,"abstract":"","PeriodicalId":50874,"journal":{"name":"Advances in Chemical Physics","volume":"84 1","pages":"193-291"},"PeriodicalIF":0.0,"publicationDate":"2007-03-14","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://sci-hub-pdf.com/10.1002/9780470141427.CH3","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"51152098","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}
Pub Date : 2007-03-14DOI: 10.1002/9780470141434.CH9
A. Shumovsky
{"title":"Dynamical Questions in Quantum Optics","authors":"A. Shumovsky","doi":"10.1002/9780470141434.CH9","DOIUrl":"https://doi.org/10.1002/9780470141434.CH9","url":null,"abstract":"","PeriodicalId":50874,"journal":{"name":"Advances in Chemical Physics","volume":"28 1","pages":"375-403"},"PeriodicalIF":0.0,"publicationDate":"2007-03-14","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://sci-hub-pdf.com/10.1002/9780470141434.CH9","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"51152620","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}
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