Sagamore XIV Program

 

August

13

Wednesday

14

Thursday

15

Friday

16

Saturday

17

Sunday

18

Monday

8:30

 

 

 

 

 

 

9:00

 

STh1

SFr1

SSa1

SSu1

SMo1

9:30

 

 

 

 

 

 

10:00

 

 

 

 

 

 

10:30

 

Coffee

Coffee

Coffee

Coffee

Coffee

11:00

 

 

 

 

 

 

11:30

 

STh2

BFr2

SSa2

SSu2

SMo2

12:00

 

 

 

 

 

 

12:30

 

 

 

 

 

 

13:00

 

Lunch

Lunch

Lunch

Lunch

Lunch

13:30

 

 

 

 

 

 

14:00

 

 

 

 

 

 

14:30

 

 

 

 

 

 

15:00

 

 

 

 

 

 

15:30

 

 

 

 

 

 

16:00

Registration

 

 

 

 

 

16:30

 

 

 

 

 

 

17:00

 

 

 

 

 

 

17:30

 

Posters

Posters

Posters

 

 

18:00

 

 

 

 

 

 

18:30

 

 

 

 

 

 

19:00

 

 

 

 

 

 

19:30

marresearch

 

Rigaku/MSC

 

Asian

 

20:00

Sunset

 

Aussie

 

Buffet

 

20:30

Dinner

STh3

BBQ

SSa3

 

 

21:00

 

 

 

 

 

 

21:30

 

 

 

 

 

 

22:00

 

 

 

 

 

 

 

 

 

THURSDAY  AUGUST 14

 

 

Oral session 1: Charge density studies on

                           heavy-atom materials                             Room B

 

Chair/Co-chair: Claude Lecomte, Yu Wang

8:30

 

Opening remarks

Mark Spackman

8:40

STh1-1

BONDING EFFECTS IN LARGE METAL CLUSTER MOLECULES

Piero Macchi and Angelo Sironi

9:10

STh1-2

Experimental results on coupled analysis of spin and charge densities of Y and Gd complexes

N. Claiser, B. Gillon, M. Souhassou, C. Lecomte, N. K. Hansen, Y. Pontillon, A. Caneschi, D. Gatteschi, C. Carbonera, A. Bencini, A. Cousson and E. LeliŹvre-Berna

9:40

STh1-3

Scattering factor calculations and dispersion corrections for heavy atoms

Chris Chantler

10:10

STh1-4

MULTI-TEMPERATURE EDD MEASUREMENT IN RARE-EARTH HEXABORIDES LB6 (L=La, Ce, Sm)

K. Tanaka, S. Funahashi, and S. Takagi

10:30

Coffee break

 

 

Oral session 2: Instrumentation large and small           Room B

 

Chair/Co-chair: Fumitake Itoh,  Steve Wilkins

11:00

STh2-1

OPPORTUNITIES FOR RESEARCH AT AUSTRALIAS REPLACEMENT RESEARCH REACTOR

R. A. Robinson

11:30

STh2-2

ENPI - THE EUROPEAN NEUTRON POLARIMETRY NETWORK, A STATUS REPORT

Francis Tasset

12:00

STh2-3

CURRENT STATUS AND FUTURE PLANS AT THE AUSTRALIAN SYNCHROTRON PROJECT

S.W. Wilkins

12:30

STh2-4

CHARGE DENSITIES OF PHOSPHORUS CONTAINING COMPOUNDS AT 20 K

Marc Messerschmidt and Peter Luger

13:00

Lunch

 

 

 

Oral session 3: New approaches to measuring magnetisation densities                                                  Room B

 

Chair/Co-chair:  Rob Robinson, Beatrice Gillon

20:00

STh3-1

EXPERIMENTAL ATTEMPTS TO MEASURE NONCOLLINEAR LOCAL MAGNETISATION

P.J. Brown

20:30

STh3-2

MAGNETIC EXAFS AS A TOOL TO MEASURE Radial distribution of spin and orbital magnetic moments

Andrei Rogalev and José Goulon

21:00

STh3-2

Twisted StateS of Fe/Tb multilayerS

Katsuyoshi Takano, Kazuhiro Ikeuchi, Hiroshi Sakurai, Hiromi Oike and Fumitake Itoh

21:30

Close

 

 

Poster session 17:00 – 18:30                                           Veranda

 

SThP-01

The Atomistic Origin of the Inverse Piezoelectric Effect in a-SiO2 and a-GaPO4

Jav Davaasambuu, Vasili Kochin, Andreas Pucher, Semen V. Gorfman, Vladimir G. Tsirelson, Peter Blaha and Ullrich Pietsch

SThP-02

SIMULATION OF COMPTON DOUBLE SCATTERING

Yukinobu Kakutani, Akihisa Koizumi and Nobuhiko Sakai

SThP-03

Direct phase determination of fractional reflection in charge-density-wave crystals using x-ray multiple diffraction

Shih-Lin Chang, Chao-Hong Du, Mau-Tsu Tang, Yu. P. Stetsko, Yen-Ru Lee, Tsong-Tze Lin, Shih-Chang Wong  and Wen-Shien Sun

SThP-04

Electrostatic properties of the molecular sieve AlPO4-15

E. Aubert, F. Porcher, M. Souhassou and C. Lecomte

SThP-05

VIRTUAL EXPERIMENTS FOR THE BUILDUP OF ASPHERICAL ATOM SCATTERING FACTORS OBTAINED BY A NOVEL PARTITIONING SCHEME  AND APPLICATION TO A TRIVALINE STRUCTURE

Birger Dittrich and Dylan Jayatilaka

SThP-06

The new quasi-Laue Diffractometer at the Replacement Research Reactor

Wim T. Klooster

SThP-07

New Ionic Model Potential for Semiconductors with Application to Si

Teiji Kobayasi and Hisashi Nara

SThP-08

EFFECTS OF ELECTRON CORRELATION ON MAGNETIC COMPTON

Yasunori Kubo

SThP-09

charge density analysis and dipole moment enhancement in Mna (2-methyl-4-nitroaniline)

Andrew Whitten, Mark Spackman, Peter Turner, Wim Klooster, Ross Piltz and Masaru Tachibana

SThP-10

molecular electric properties using hirshfeld surfaces: a novel application of surface integrals

Mark Spackman, Andrew Whitten, Joshua McKinnon, Xiaoxiong Meng, and Christopher Radford

SThP-11

Study of anisotropy in momentum density of cobalt

B. K. Sharma, B. L. Ahuja, S. S. Asawat, V. Purvia, Y. Kakutani, A. Koizumi and N. Sakai

 

SThP-12

The study of the phases of CDWs under the application of electric fields using multiple x-ray diffraction

Chao-Hung Du, Mau-Tsu Tang, Yuri P. Stetsko, Yen-Ru Lee, J. -J. Lee and Shih-Lin Chang

SThP-13

Charge density studies of polymorphic anti-ulcer agents. the applicability of the electrostatic potential in drug design

Jacob Overgaard, Mark P. Waller and David E. Hibbs

SThP-14

CHARGE DENSITY ANALYSIS OF b-Si3N4

Doug du Boulay, Nobuo Ishizawa and Victor Streltsov

SThP-15

CHARGE DENSITY STUDY UNDER HIGH PRESSURE

Makoto Sakata. Takafumi Itsubo, Eiji Nishibori, Yutakata Moritomo, Norimichi Kojima, Yasuo Ohishi and Masaki Takata

SThP-16

FERMI SURFACE OF A SHAPE MEMORY ALLOY OF TiNi

N. Shiotani,  I. Matsumoto,  H. Kawata,  J. Katsuyama,  M. Mizuno, H. Araki and Y. Shirai

SThP-17

Precise Charge Density Study of CYTOCHROME c-553 By Maximum Entropy Method

Masaki Takata, Kenichi Kato, Hiroshi Tanaka, Atsushi Nakagawa and Makoto Sakata

SThP-18

AN EXPERIMENTAL CHARGE DENSITY STUDY OF SINGLE-COMPONENT MOLECULAR METALS, Ni(TMDT)2 AND Au(TMDT)2

E. Nishibori, Y. Fujishiro, M. Takata, M. Sakata, A. Kobayashi, W. Suzuki, E. Fujiwara, H. Tanaka and H. Kobayashi

SThP-19

MULTIPOLE REFINEMENTS WITH RIGID-BOND AND LINK CONSTRAINTS

T. Koritsanszky

SThP-20

Structural Relationship of b-Sodium (x=0.33) and b/-Copper (x=0.65) vanadium bronzes MxV2O5

Ruslan Ozerov, Victor Streltsov and Alexander Sobolev

SThP-21

VALENCE STATE OF VANADIUM ATOMS IN b-NaxV2O5 BRONZE

Ruslan P. Ozerov, Alexandra A. Alexa and Victor A. Streltsov

SThP-22

DEVELOPMENT OF MEASURING MAGNETIC COMPTON PROFILES BY GRAZING INCIDENT GEOMETRY

Hiroshi Sakurai, Fumitake Itoh, Minoru Ota, Katsuyoshi Takano, Xioxi Liu and Hiroshi Kawata

SThP-23

MAGNETIC COMPTON PROFILES OF MAGNETIC THIN FILMS AND ANISOTROPY OF Co/Pd MULTILAYER

M. Ota, H. Sakurai, F. Itoh, M. Itou and Y. Sakurai

 

SThP-24

THE ELECTRON DENSITY TOPOLOGY CHANGES DUE TO THE PHASE TRANSITION IN KMnF3

Yury V. Ivanov and Kiyoaki Tanaka

SThP-25

STRUCTURE ANALYSIS OF GAS MOLECULEs ADsorbed IN THE NANOCHANNEL OF A COORDINATION POLYMER by the MEM/Rietveld method

Yoshiki Kubota, Masaki Takata, Makoto Sakata, Ryo Kitaura, Ryotaro Matsuda, Susumu Kitagawa, Tatsuo Kobayashi, Kouichi Kindo, Yoshimi Mita, Akira Matsuo, Michihiro Kobayashi, Ho-Chol Chang, Tadashi Oszawa and Megumi Suzuki

SThP-26

Momentum transfer dependence of X-Ray Raman scattering at the Beryllium k-edge

M. Volmer, C. Sternemann, J. A. Soininen, H. Nagasawa, M. Paulus, H. Enkisch, G. Schmidt, M. Tolan and W. Schülke

SThP-27

CONSTRAINED DENSITY FUNCTIONAL THEORY USING X-RAY DIFFRACTION DATA

Daniel J. Grimwood

SThP-28

A WAVEFUNCTION CONSTRAINED JOINTLY TO X-RAY AND POLARISED NEUTRON DIFFRACTION DATA FOR THE Cs3CoCl5 CRYSTAL

Dylan Jayatilaka

SThP-29

CRYSTAL EXPLORER: A GRAPHICAL USER INTERFACE FOR DISPLAYING AND MANIPULATING HIRSHFELD SURFACES AND FINGERPRINTS FOR CRYSTAL ENGINEERING APPLICATIONS

Dylan Jayatilaka, Daniel Grimwood and Stephen Wolff

SThP-30

Study of metal-insulator transition in Rb4C60 by Compton scattering, under pressure

Genevieve Loupias, A. A. Sabouri-Dodaran, M. Marangolo, Ch. Bellin,  F. Mauri, S. Rabii, Th. Buslaps, M. Mezouar and W. Crichton

SThP-31

Are Electron Correlation Effects Observable IN Elastic X-ray Scattering Experiments?

Graham Chandler, Ian Bytheway, Brian Figgis, and Dylan Jayatilaka

 

 

 

 

FRIDAY  AUGUST 15

 

 

 

Oral session 1: Inelastic X-ray scattering as a probe of

                           highly correlated systems                     Room B

 

Chair/Co-chair: Malcolm Cooper, Keijo Hamalainen 

8:30

SFr1-1

INELASTIC MAGNETIC X-RAY SCATTERING FROM HIGHLY CORRELATED ELECTRON SYSTEMS

P. A. Montano,Y. Li, J. F. Mitchell,  P. E. Mijnarends, S. Kaprzyk, B. Barbiellini and A. Bansil

9:15

SFr1-2

Electron correlation effects in novel materials: Recent studies of cuprates, manganites and 3D quantum dots

Arun Bansil

10:00

SFr1-3

Superconductivity and Ferromagnetism of ZrZn2

Zs. Major, S. B. Dugdale, R. Watts, G. Santi, M. A. Alam,  S. M. Hayden, J. A. Duffy, J. W. Taylor,  T. Jarlborg, E. Bruno,  D. Benea and H. Ebert

10:30

Coffee break

 

 

Oral session 2: New persectives in the theory and comptuation
of the electronic structure of solids
     Room B

 

Chair/Co-chair: Dylan Jayatilaka, Andreas Savin         

11:00

SFr2-1

WAVE-FUNCTION-BASED AB INITIO METHODS FOR ELECTRONIC STRUCTURE CALCULATIONS ON INSULATORS

Alok Shukla

11:40

SFr2-2

THE SIESTA METHOD:  PRESENT STATUS AND FUTURE PROSPECTS

Julian D. Gale, Emilio Artacho, Alberto García, Javier Junquera, Pablo Ordejón, Daniel Sánchez-Portal and José M. Solerg

12:20

SFr2-3

SOME NEW DEVELOPMENTS WITH WAVEFUNCTIONS CONSTRAINED TO EXPERIMENTAL SCATTERING  DATA

Dylan Jayatilaka

13:00

Lunch

 

 

Poster session 17:00 – 18:30                                           Veranda

 

 


 18:00

Rigaku/MSC Aussie BBQ

 

 

 

SATURDAY  AUGUST 16

 

 

Oral session 1: Density matrices and electron densities: new functions and new directions               Room B

 

Chair/Co-chair: Julian Gale, Bernardo Barbiellini       

8:30

SSa1-1

Position and momentum densities complementarity at work, Refining a quantum model from different data sets

J. -M. Gillet, S. Ragot and P. J. Becker

9:00

SSa1-2

ELF: FOR the good and for the bad

Andreas Savin

9:30

SSa1-3

SINGLE-PARTICLE ORBITALS AND MANY-BODY COMPTON SCATTERING

Bernardo Barbiellini

10:00

SSa1-4

CHEMICAL INFORMATION FROM THE SOURCE FUNCTION

C. Gatti, F. Cargnoni and L. Bertini

10:30

Coffee break

 

 

 

Oral session 2: Pushing the limits of experimental
charge densities
                                     Room B

 

Chair/Co-chair: Mark Spackman, Masaki Takata         

11:00

SSa2-1

THERMAL MOTION ANALYSIS, A MOLECULAR MEAN FIELD MODEL

Hans-Beat Bürgi

11:30

SSa2-2

PSEUDOATOM RADIAL FUNCTIONS FROM THEORETICAL MOLECULAR DENSITIES

T. Koritsanszky and A. Volkov

12:00

SSa2-3

MULTIPOLAR REFINEMENT OF PROTEINS : SUCCESS AND PITFALLS

B. Guillot, C. Jelsch, A. Podjarny and C. Lecomte

12:30

SSa2-4

Charge density studies Of z' = 2 molecules. possibilities and limitations

Dai Hibbs, Mark P. Waller and Jacob Overgaard

13:00

Lunch

 

 

Poster session 17:00 – 18:30                                           Veranda

 

 

Oral session 3: Collinear and noncollinear spin densities in electronic materials                                Room B

 

Chair/Co-chair: Jane Brown, Rob Robinson    

20:00

SSa3-1

SPIN DENSITIES IN MOLECULE-BASED MAGNETIC COMPOUNDS: first STUDY OF A PHOTO-INDUCED MAGNETIC STATE

B. Gillon

20:30

SSa3-2

ENSEMBLE REPRESENTABLE DENSITIES FOR ATOMS AND MOLECULES: ANALYSIS OF POLARISED NEUTRON EXPERIMENTS WHEN SEVERAL ZEEMAN LEVELS ARE POPULATED

P. Cassam-Chenaē

21:00

SSa3-3

OBSERVATION OF ORDERED ORBITAL OF YTiO3 BY THE X-RAY MAGNETIC DIFFRACTION EXPERIMENTS

Masahisa Ito, Naruki Tuji, Fumitake Itoh, Hiromichi Adachi,  Etsuo Arakawa, Kazumichi Namikawa, Hironori Nakao, Youichi Murakami, Yasujiro Taguchi and Yoshinori Tokura

21:30

Close

 

 

 

 

SUNDAY  AUGUST 17

 

 

 

Oral session 1: Developments in electron momentum
spectroscopy
                                          Room B

 

Chair/Co-chair: Erich Weigold, Arun Bansil      

8:30

SSu1-1

ELECTRON MOMENTUM SPECTROSCOPY OF SINGLE CRYSTAL SILICON AND NICKEL TARGETS

M. Vos, C. Bowles, C. Chen, A. S. Kheifets, V. A. Sashin and E. Weigold

9:10

SSu1-2

Orbital MOMENTUM DENSITIES of chemically similar Molecules using hrems and dft

M. J. Brunger, K. L. Nixon, L. Campbell, F. Wang, B.Appelbe, M. Hamilton and D. A. Winkler

9:50

SSu1-3

Probing electron momentum densities in molecules using a new multichannel (e,2e) spectrometer

Masahiko Takahashi and Yasuo Udagawa

10:30

Coffee break

 

 

 

Oral session 2: Electronic structure measurements using electron scattering techniques                            Room B

 

Chair/Co-chair: Joanne Etheridge, Kenji Tsuda          

11:00

SSu2-1

CHARGE DENSITY MEASUREMENTS of TRANSITION-METAL OXIDES USING CONVERGENT-BEAM ELECTRON DIFFRACTION

K. Tsuda, Y. Ogata and M. Tanaka

11:40

SSu2-2

CALCULATIONS OF ELECTRON ATOMIC SCATTERING FACTORS AND TEMPERATURE DEPENDENT DEBYE-WALLER FACTORS

Lian-Mao Peng

12:20

SSu2-4

THE "COMBINATION METHOD" OF QUANTITATIVE CBED AND X-RAY DIFFRACTION APPLIED TO CORUNDUM

Philip N.H. Nakashima, Victor A. Streltsov and Andrew W.S. Johnson

13:00

Lunch

 

 


 18:00

Asian Buffet

 

 

 

MONDAY  AUGUST 18

 

 

Oral session 1: Recent developments in Compton scattering                                                                 Room B

Chair/Co-chair: Bal Krishna Sharma,  Sohrab Rabii  

8:30

SMo1-1

Recent momentum density study of novel materials

Y. Sakurai and M. Itou

9:00

SMo1-2

spin densities in momentum space

J. A. Duffy

9:30

SMo1-3

compton-scattering studies on ATOMIC AND MOLECULAR SYSTEMS

S. Huotari, M. Hakala, Sz. Galambosi, S. Manninen, and K. Hämäläinen

10:00

SMo1-4

Compton scattering on Alkali-metal-Doped Silicon Clathrates

M. Volmer, C. Sternemann, J. S. Tse, D. D. Klug, M. Paulus, C. L. Bull, T. Buslaps, N. Hiraoka, and M. Tolan

10:30

Coffee break

 

 

Oral session 2: Topological analyses: current state-of-the-art                                                                 Room B

Chair/Co-chair: Carlo Gatti,  Tibor Koritsanszky           

11:00

SMo2-1

TOPOLOGICAL ANALYSIS OF 3D GRIDDED ELECTRON DENSITIES

P. Rabiller,  M. Souhassou, C. Katan, S. Dahoui and C. Lecomte

11:30

SMo2-2

CHARGE-DENSITY STUDY OF THE NON-LINEAR OPTICAL MATERIAL: ZINC (TRIS)THIOUREA SULPHATE

Jacqueline M. Cole, Shamus L. G. Husheer, Dima S. Yufit, Judith A. K. Howard and Garry J. McIntyre

12:00

SMo2-3

TOPOLOGICAL CHARACTERIZATION OF INTERMOLECULAR INTERACTIONS

Yu Wang, Chi-Rung Lee and Chih-Chieh Wang

12:30

SMo2-4

TOPOLOGICAL FEATURES OF THE ELECTRON DENSITY AND THE BASIN PROPERTIES IN SOLIDS

A. Martín Pendás

13:00

Closing remarks and Lunch