The Roots of Quantum Crystallography

The Roots of Quantum Crystallography

31st European Crystallographic Meeting • Oviedo, Spain 22-27 August KN-5 KN-6 The roots of Quantum Crystallography Application of advanced transmission Piero Macchi1 electron microscopy techniques to 'HSDUWPHQWRI&KHPLVWU\DQG%LRFKHPLVWU\8QLYHUVLW\RI%HUQ VWUXFWXUHVROXWLRQDQGUH¿QHPHQWRI %HUQ6ZLW]HUODQG complex inorganic materials email: [email protected] -RNH+DGHUPDQQ1 7KH WHUP Quantum Crystallography KDV UHFHQWO\ HQWHUHG (0$7'HSW3K\VLFV8QLYHUVLW\RI$QWZHUS$QWZHUS%HOJLXP WKH VFLHQWL¿F ODQJXDJH IROORZLQJ D GH¿QLWLRQ E\ 0DVVD email: [email protected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¿FXOWIRU PDWHULDOVWKDWFDQQRWEHSUHSDUHGLQDVLQJOHFU\VWDOIRUP ,QVWHDGLITXDQWXPFU\VWDOORJUDSK\UHIHUVWRWKHH[WUDFWLRQ VRWKDWRQO\SRO\FU\VWDOOLQHSRZGHUVDUHDYDLODEOH7UDQV- RITXDQWXPEDVHGLQIRUPDWLRQIURPFU\VWDOORJUDSKLFPHD- PLVVLRQHOHFWURQPLFURVFRS\ 7(0 KDVDVWURQJDGYDQWDJH surements or the use of theoretical quantum chemistry to LQVXFKFDVHVDVLWFDQVWXG\VHSDUDWHQPVL]HGFU\VWDOOLWHV LPSURYHWKHTXDOLW\RIWKHFU\VWDOORJUDSKLFPRGHOVWKHQLW WXUQLQJD³SRZGHUVDPSOH´LQWRDVDPSOHZLWKDPXOWLWXGH LVFOHDUWKDWWKLV¿HOG¿QGVLWVURRWVGLUHFWO\DWWKHEHJLQQLQJ RI³VLQJOHFU\VWDOV´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¿FDOO\ZHOOXVHGWR $WHUUL¿FGHYHORSPHQWRFFXUUHGLQWKHVIRVWHUHGE\3 DLGWKHVWUXFWXUHVROXWLRQDQGUH¿QHPHQWRIFRPSOH[LQRU- &RSSHQV DQG5)6WHZDUW DQGPDQ\FRZRUN- JDQLFPDWHULDOVDVZHOODVWKHSRWHQWLDORIVRPHUHFHQWDQDO- HUVZKRSDYHGWKHZD\WRH[WUDFWDKXJHDUUD\RITXDQWXP \VLVWRROVDQGLQVWUXPHQWDWLRQWRZDUGVWKLVWDUJHW mechanical quantities from crystallographic experiments. Keywords: TEM, modulated, structure 7KH SURJUHVVHV KDYH LQYROYHG DOVR WKH GHWHUPLQDWLRQ RI PDJQHWL]DWLRQ GHQVLWLHV DQG VSLQH GLVWULEXWLRQV %HFNHU WKHUH¿QHPHQWRIUHGXFHGGHQVLW\PDWULFHV *LOOHW DQGWKHFDOFXODWLRQRI;UD\UHVWUDLQHGZDYHIXQFWLRQV (Jayatilaka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± 0DVVD/+XDQJ/ .DUOH- ,QW-4XDQWXP&KHP ± 6WHZDUW5) $FWD&U\VW$± :HLVV5- ;UD\GHWHUPLQDWLRQRIHOHFWURQGLVWULEXWLRQV 1RUWK+ROODQG3XEOLVKLQJ&R$PVWHUGDP Keywords: charge density, spin density, quantum mechanics, TXDQWXPFU\VWDOORJUDSK\ZDYHIXQFWLRQUH¿QHPHQW Acta Cryst. (2018). A74, e4.

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