Pub Date : 2021-12-21DOI: 10.1107/s1574870720003110
I. Brown
{"title":"Bond valence parameters and their use in crystal structure analysis","authors":"I. Brown","doi":"10.1107/s1574870720003110","DOIUrl":"https://doi.org/10.1107/s1574870720003110","url":null,"abstract":"","PeriodicalId":338076,"journal":{"name":"International Tables for Crystallography","volume":"16 1","pages":"0"},"PeriodicalIF":0.0,"publicationDate":"2021-12-21","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"122150172","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 : 2021-12-21DOI: 10.1107/97809553602060000576
J. Helliwell
{"title":"Classification of experimental techniques","authors":"J. Helliwell","doi":"10.1107/97809553602060000576","DOIUrl":"https://doi.org/10.1107/97809553602060000576","url":null,"abstract":"","PeriodicalId":338076,"journal":{"name":"International Tables for Crystallography","volume":"21 1","pages":"0"},"PeriodicalIF":0.0,"publicationDate":"2021-12-21","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"125168656","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 : 2020-12-21DOI: 10.1107/s1574870720011039
E. L. Shirley, L. Pettersson, D. Prendergast
{"title":"Core-hole potentials and related effects","authors":"E. L. Shirley, L. Pettersson, D. Prendergast","doi":"10.1107/s1574870720011039","DOIUrl":"https://doi.org/10.1107/s1574870720011039","url":null,"abstract":"","PeriodicalId":338076,"journal":{"name":"International Tables for Crystallography","volume":"1 1","pages":"0"},"PeriodicalIF":0.0,"publicationDate":"2020-12-21","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"125880160","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 : 2020-12-21DOI: 10.1107/s1574870720003328
D-M. Cabaret, M. Calandra
The XSpectra code calculates XANES spectra at the K, L1 and L2,3 edges, including both electric dipole and quadrupole transitions. Density-functional theory and the Born–Oppenheimer approximation are used. The implementation relies on plane-wave basis sets, pseudopotentials and periodic boundary conditions. XSpectra belongs to the Quantum ESPRESSO distribution, an integrated suite of open-source computer codes for electronic structure calculations. XSpectra reads the self-consistent charge density produced by the PWscf code of the Quantum ESPRESSO distribution and acts as a postprocessing tool. Core-hole effects are included by considering a supercell containing one absorbing atom, the pseudopotential of which is generated with a core hole in the appropriate core level. The all-electron final state wavefunctions are constructed using the projector augmented-wave method. The XANES cross section is calculated using the Lanczos method and a continued fraction expansion, avoiding the explicit calculation of empty states. The capabilities of the code are illustrated via selected examples.
{"title":"XSpectra: a density-functional-theory-based plane-wave pseudopotential code for XANES calculation","authors":"D-M. Cabaret, M. Calandra","doi":"10.1107/s1574870720003328","DOIUrl":"https://doi.org/10.1107/s1574870720003328","url":null,"abstract":"The XSpectra code calculates XANES spectra at the K, L1 and L2,3 edges, including both electric dipole and quadrupole transitions. Density-functional theory and the Born–Oppenheimer approximation are used. The implementation relies on plane-wave basis sets, pseudopotentials and periodic boundary conditions. XSpectra belongs to the Quantum ESPRESSO distribution, an integrated suite of open-source computer codes for electronic structure calculations. XSpectra reads the self-consistent charge density produced by the PWscf code of the Quantum ESPRESSO distribution and acts as a postprocessing tool. Core-hole effects are included by considering a supercell containing one absorbing atom, the pseudopotential of which is generated with a core hole in the appropriate core level. The all-electron final state wavefunctions are constructed using the projector augmented-wave method. The XANES cross section is calculated using the Lanczos method and a continued fraction expansion, avoiding the explicit calculation of empty states. The capabilities of the code are illustrated via selected examples.","PeriodicalId":338076,"journal":{"name":"International Tables for Crystallography","volume":"75 1","pages":"0"},"PeriodicalIF":0.0,"publicationDate":"2020-12-21","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"116361916","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 : 2020-12-21DOI: 10.1107/s1574870720003419
A. Michalowicz, K. Provost
{"title":"Multiplatform Applications for XAFS (MAX)","authors":"A. Michalowicz, K. Provost","doi":"10.1107/s1574870720003419","DOIUrl":"https://doi.org/10.1107/s1574870720003419","url":null,"abstract":"","PeriodicalId":338076,"journal":{"name":"International Tables for Crystallography","volume":"12 1","pages":"0"},"PeriodicalIF":0.0,"publicationDate":"2020-12-21","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"132472399","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 : 2020-12-21DOI: 10.1107/s1574870720003377
Carlo Meneghini, S. Mobilio, F. Bardelli, C. Prestipino
{"title":"ESTRA and FitEXA","authors":"Carlo Meneghini, S. Mobilio, F. Bardelli, C. Prestipino","doi":"10.1107/s1574870720003377","DOIUrl":"https://doi.org/10.1107/s1574870720003377","url":null,"abstract":"","PeriodicalId":338076,"journal":{"name":"International Tables for Crystallography","volume":"50 1","pages":"0"},"PeriodicalIF":0.0,"publicationDate":"2020-12-21","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"130835326","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 : 2020-12-21DOI: 10.1107/s1574870720003390
A. Filipponi, A. Cicco, C. Natoli
{"title":"GNXAS. II. Structural refinement of experimental data","authors":"A. Filipponi, A. Cicco, C. Natoli","doi":"10.1107/s1574870720003390","DOIUrl":"https://doi.org/10.1107/s1574870720003390","url":null,"abstract":"","PeriodicalId":338076,"journal":{"name":"International Tables for Crystallography","volume":"116 1","pages":"0"},"PeriodicalIF":0.0,"publicationDate":"2020-12-21","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"128092938","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 : 2020-12-21DOI: 10.1107/s1574870720003316
J. D. Bourke
{"title":"The FDMX code","authors":"J. D. Bourke","doi":"10.1107/s1574870720003316","DOIUrl":"https://doi.org/10.1107/s1574870720003316","url":null,"abstract":"","PeriodicalId":338076,"journal":{"name":"International Tables for Crystallography","volume":"21 1","pages":"0"},"PeriodicalIF":0.0,"publicationDate":"2020-12-21","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"125658482","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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