<?xml version="1.0" encoding="utf-8"?>
<TEI xmlns="http://www.tei-c.org/ns/1.0" xmlns:xsi="http://www.w3.org/2001/XMLSchema-instance" xmlns:hal="http://hal.archives-ouvertes.fr/" xmlns:gml="http://www.opengis.net/gml/3.3/" xmlns:gmlce="http://www.opengis.net/gml/3.3/ce" version="1.1" xsi:schemaLocation="http://www.tei-c.org/ns/1.0 http://api.archives-ouvertes.fr/documents/aofr-sword.xsd">
  <teiHeader>
    <fileDesc>
      <titleStmt>
        <title>HAL TEI export of hal-04265802</title>
      </titleStmt>
      <publicationStmt>
        <distributor>CCSD</distributor>
        <availability status="restricted">
          <licence target="https://creativecommons.org/publicdomain/zero/1.0/">CC0 1.0 - Universal</licence>
        </availability>
        <date when="2026-05-17T05:07:23+02:00"/>
      </publicationStmt>
      <sourceDesc>
        <p part="N">HAL API Platform</p>
      </sourceDesc>
    </fileDesc>
  </teiHeader>
  <text>
    <body>
      <listBibl>
        <biblFull>
          <titleStmt>
            <title xml:lang="en">MASAP: A package for atomic scattering amplitude in solids</title>
            <author role="aut">
              <persName>
                <forename type="first">Akihiro</forename>
                <surname>Koide</surname>
              </persName>
              <idno type="halauthorid">1329696-0</idno>
              <affiliation ref="#struct-57111"/>
            </author>
            <author role="aut">
              <persName>
                <forename type="first">Sara</forename>
                <surname>Rabouli</surname>
              </persName>
              <idno type="idhal" notation="numeric">1214660</idno>
              <idno type="halauthorid" notation="string">2420945-1214660</idno>
              <idno type="IDREF">https://www.idref.fr/265865832</idno>
              <affiliation ref="#struct-57111"/>
            </author>
            <author role="aut">
              <persName>
                <forename type="first">Pierre</forename>
                <surname>Le Meur</surname>
              </persName>
              <idno type="halauthorid">2456176-0</idno>
            </author>
            <author role="aut">
              <persName>
                <forename type="first">Sylvain</forename>
                <surname>Tricot</surname>
              </persName>
              <email type="md5">8d2556790331d0c9f7d94428673169bd</email>
              <email type="domain">univ-rennes1.fr</email>
              <idno type="idhal" notation="string">sylvain-tricot</idno>
              <idno type="idhal" notation="numeric">897</idno>
              <idno type="halauthorid" notation="string">18452-897</idno>
              <idno type="ORCID">https://orcid.org/0000-0002-8863-2162</idno>
              <idno type="IDREF">https://www.idref.fr/132073986</idno>
              <affiliation ref="#struct-57111"/>
            </author>
            <author role="aut">
              <persName>
                <forename type="first">Philippe</forename>
                <surname>Schieffer</surname>
              </persName>
              <email type="md5">ef621f5749d7b95266d849b9bd2e6e4c</email>
              <email type="domain">univ-rennes1.fr</email>
              <idno type="idhal" notation="string">philippe-schieffer</idno>
              <idno type="idhal" notation="numeric">12245</idno>
              <idno type="halauthorid" notation="string">18454-12245</idno>
              <idno type="ORCID">https://orcid.org/0000-0001-5902-6553</idno>
              <idno type="IDREF">https://www.idref.fr/120181088</idno>
              <affiliation ref="#struct-57111"/>
            </author>
            <author role="aut">
              <persName>
                <forename type="first">D.</forename>
                <surname>Sébilleau</surname>
              </persName>
              <email type="md5">51c293e67c99b7d3e7ab6f307c5efbc0</email>
              <email type="domain">univ-rennes1.fr</email>
              <idno type="idhal" notation="string">didier-sebilleau</idno>
              <idno type="idhal" notation="numeric">1203</idno>
              <idno type="halauthorid" notation="string">6023-1203</idno>
              <idno type="RESEARCHERID">http://www.researcherid.com/rid/O-4273-2014</idno>
              <idno type="IDREF">https://www.idref.fr/031710077</idno>
              <idno type="ORCID">https://orcid.org/0000-0002-8705-3804</idno>
              <idno type="RESEARCHERID">http://www.researcherid.com/rid/http://www.researcherid.com/rid/O-4273-2014</idno>
              <idno type="ORCID">https://orcid.org/0000-0003-4739-6375</idno>
              <affiliation ref="#struct-57111"/>
            </author>
            <author role="crp">
              <persName>
                <forename type="first">Calogero</forename>
                <forename type="middle">R</forename>
                <surname>Natoli</surname>
              </persName>
              <idno type="idhal" notation="numeric">1301775</idno>
              <idno type="halauthorid" notation="string">2131463-1301775</idno>
              <idno type="ORCID">https://orcid.org/0000-0003-4247-5728</idno>
              <affiliation ref="#struct-24847"/>
            </author>
            <editor role="depositor">
              <persName>
                <forename>Laurène</forename>
                <surname>Martin</surname>
              </persName>
              <email type="md5">aecb1860f23c1d8e8d7e2e2941c03a1b</email>
              <email type="domain">univ-rennes.fr</email>
            </editor>
            <funder>The research leading to these results has received funding from the People Programme (Marie Curie Actions) of the European Union&amp;#039;s Seventh Framework Programme (FP7/2007-2013) under REA grant agreement n. PCOFUND-GA-2013-60912, through the PRESTIGE programme (PRESTIGE-2017-2-0016) coordinated by Campus France.</funder>
          </titleStmt>
          <editionStmt>
            <edition n="v1" type="current">
              <date type="whenSubmitted">2023-12-22 10:17:02</date>
              <date type="whenModified">2025-10-28 17:02:02</date>
              <date type="whenReleased">2023-12-26 11:07:34</date>
              <date type="whenProduced">2024</date>
              <date type="whenEndEmbargoed">2024-04-28</date>
              <ref type="file" target="https://hal.science/hal-04265802v1/document">
                <date notBefore="2024-04-28"/>
              </ref>
              <ref type="file" subtype="author" n="1" target="https://hal.science/hal-04265802v1/file/Koide%20et%20al-2023-MASAP%20a%20package%20for%20atomic%20scattering%20amplitude%20in%20solids.pdf" id="file-4361095-3795291">
                <date notBefore="2024-04-28"/>
              </ref>
              <ref type="annex" n="0" target="https://hal.science/hal-04265802v1/file/1-s2.0-S0010465523003338-mmc1.zip" id="file-4361095-3795292">
                <date notBefore="2024-04-28"/>
              </ref>
              <fs>
                <f name="inra_etatDocument_local" notation="string" n="PO">
                  <string>inra_etatDocument_local_PO</string>
                </f>
                <f name="inra_publicVise_local" notation="string" n="SC">
                  <string>inra_publicVise_local_SC</string>
                </f>
              </fs>
            </edition>
            <respStmt>
              <resp>contributor</resp>
              <name key="1459124">
                <persName>
                  <forename>Laurène</forename>
                  <surname>Martin</surname>
                </persName>
                <email type="md5">aecb1860f23c1d8e8d7e2e2941c03a1b</email>
                <email type="domain">univ-rennes.fr</email>
              </name>
            </respStmt>
          </editionStmt>
          <publicationStmt>
            <distributor>CCSD</distributor>
            <idno type="halId">hal-04265802</idno>
            <idno type="halUri">https://hal.science/hal-04265802</idno>
            <idno type="halBibtex">koide:hal-04265802</idno>
            <idno type="halRefHtml">&lt;i&gt;Computer Physics Communications&lt;/i&gt;, 2024, 295, pp.108988. &lt;a target="_blank" href="https://dx.doi.org/10.1016/j.cpc.2023.108988"&gt;&amp;#x27E8;10.1016/j.cpc.2023.108988&amp;#x27E9;&lt;/a&gt;</idno>
            <idno type="halRef">Computer Physics Communications, 2024, 295, pp.108988. &amp;#x27E8;10.1016/j.cpc.2023.108988&amp;#x27E9;</idno>
            <availability status="restricted">
              <licence target="https://creativecommons.org/licenses/by-nc-nd/4.0/">CC BY-NC-ND 4.0 - Attribution - Non-commercial use - No Derivative Works<ref corresp="#file-4361095-3795291"/><ref corresp="#file-4361095-3795292"/></licence>
            </availability>
          </publicationStmt>
          <seriesStmt>
            <idno type="stamp" n="UNIV-RENNES1">Université de Rennes 1</idno>
            <idno type="stamp" n="CNRS">CNRS - Centre national de la recherche scientifique</idno>
            <idno type="stamp" n="OSUR">Observatoire des Sciences de l'Univers de Rennes</idno>
            <idno type="stamp" n="IPR">Institut de Physique de Rennes</idno>
            <idno type="stamp" n="IPR-MN" corresp="IPR">IPR - Matériaux Nanosciences</idno>
            <idno type="stamp" n="ZZ-IPR-MN" corresp="IPR">test coll IPR MN par auteurs</idno>
            <idno type="stamp" n="UR1-SPM">Université de Rennes 1 - UFR Sciences et Propriétés de la Matière</idno>
            <idno type="stamp" n="UR1-UFR-SPM">UFR SPM Sciences et Propriétés de la Matière</idno>
            <idno type="stamp" n="UR1-HAL">Publications labos UR1 dans HAL-Rennes 1</idno>
            <idno type="stamp" n="UR1-SDLM">UR1 - publications SDLM</idno>
            <idno type="stamp" n="TEST-UR-CSS">TEST Université de Rennes CSS</idno>
            <idno type="stamp" n="UNIV-RENNES">Université de Rennes</idno>
            <idno type="stamp" n="UR1-MMS">Pôle UnivRennes - Matériaux</idno>
          </seriesStmt>
          <notesStmt>
            <note type="audience" n="2">International</note>
            <note type="popular" n="0">No</note>
            <note type="peer" n="1">Yes</note>
          </notesStmt>
          <sourceDesc>
            <biblStruct>
              <analytic>
                <title xml:lang="en">MASAP: A package for atomic scattering amplitude in solids</title>
                <author role="aut">
                  <persName>
                    <forename type="first">Akihiro</forename>
                    <surname>Koide</surname>
                  </persName>
                  <idno type="halauthorid">1329696-0</idno>
                  <affiliation ref="#struct-57111"/>
                </author>
                <author role="aut">
                  <persName>
                    <forename type="first">Sara</forename>
                    <surname>Rabouli</surname>
                  </persName>
                  <idno type="idhal" notation="numeric">1214660</idno>
                  <idno type="halauthorid" notation="string">2420945-1214660</idno>
                  <idno type="IDREF">https://www.idref.fr/265865832</idno>
                  <affiliation ref="#struct-57111"/>
                </author>
                <author role="aut">
                  <persName>
                    <forename type="first">Pierre</forename>
                    <surname>Le Meur</surname>
                  </persName>
                  <idno type="halauthorid">2456176-0</idno>
                </author>
                <author role="aut">
                  <persName>
                    <forename type="first">Sylvain</forename>
                    <surname>Tricot</surname>
                  </persName>
                  <email type="md5">8d2556790331d0c9f7d94428673169bd</email>
                  <email type="domain">univ-rennes1.fr</email>
                  <idno type="idhal" notation="string">sylvain-tricot</idno>
                  <idno type="idhal" notation="numeric">897</idno>
                  <idno type="halauthorid" notation="string">18452-897</idno>
                  <idno type="ORCID">https://orcid.org/0000-0002-8863-2162</idno>
                  <idno type="IDREF">https://www.idref.fr/132073986</idno>
                  <affiliation ref="#struct-57111"/>
                </author>
                <author role="aut">
                  <persName>
                    <forename type="first">Philippe</forename>
                    <surname>Schieffer</surname>
                  </persName>
                  <email type="md5">ef621f5749d7b95266d849b9bd2e6e4c</email>
                  <email type="domain">univ-rennes1.fr</email>
                  <idno type="idhal" notation="string">philippe-schieffer</idno>
                  <idno type="idhal" notation="numeric">12245</idno>
                  <idno type="halauthorid" notation="string">18454-12245</idno>
                  <idno type="ORCID">https://orcid.org/0000-0001-5902-6553</idno>
                  <idno type="IDREF">https://www.idref.fr/120181088</idno>
                  <affiliation ref="#struct-57111"/>
                </author>
                <author role="aut">
                  <persName>
                    <forename type="first">D.</forename>
                    <surname>Sébilleau</surname>
                  </persName>
                  <email type="md5">51c293e67c99b7d3e7ab6f307c5efbc0</email>
                  <email type="domain">univ-rennes1.fr</email>
                  <idno type="idhal" notation="string">didier-sebilleau</idno>
                  <idno type="idhal" notation="numeric">1203</idno>
                  <idno type="halauthorid" notation="string">6023-1203</idno>
                  <idno type="RESEARCHERID">http://www.researcherid.com/rid/O-4273-2014</idno>
                  <idno type="IDREF">https://www.idref.fr/031710077</idno>
                  <idno type="ORCID">https://orcid.org/0000-0002-8705-3804</idno>
                  <idno type="RESEARCHERID">http://www.researcherid.com/rid/http://www.researcherid.com/rid/O-4273-2014</idno>
                  <idno type="ORCID">https://orcid.org/0000-0003-4739-6375</idno>
                  <affiliation ref="#struct-57111"/>
                </author>
                <author role="crp">
                  <persName>
                    <forename type="first">Calogero</forename>
                    <forename type="middle">R</forename>
                    <surname>Natoli</surname>
                  </persName>
                  <idno type="idhal" notation="numeric">1301775</idno>
                  <idno type="halauthorid" notation="string">2131463-1301775</idno>
                  <idno type="ORCID">https://orcid.org/0000-0003-4247-5728</idno>
                  <affiliation ref="#struct-24847"/>
                </author>
              </analytic>
              <monogr>
                <idno type="halJournalId" status="VALID">12032</idno>
                <idno type="issn">0010-4655</idno>
                <idno type="eissn">1879-2944</idno>
                <title level="j">Computer Physics Communications</title>
                <imprint>
                  <publisher>Elsevier</publisher>
                  <biblScope unit="volume">295</biblScope>
                  <biblScope unit="pp">108988</biblScope>
                  <date type="datePub">2024</date>
                </imprint>
              </monogr>
              <idno type="doi">10.1016/j.cpc.2023.108988</idno>
              <idno type="wos">001115110500001</idno>
            </biblStruct>
          </sourceDesc>
          <profileDesc>
            <langUsage>
              <language ident="en">English</language>
            </langUsage>
            <textClass>
              <keywords scheme="author">
                <term xml:lang="en">Geometry</term>
                <term xml:lang="en">Mathematics</term>
                <term xml:lang="en">Quantum mechanics</term>
                <term xml:lang="en">Atomic physics</term>
                <term xml:lang="en">Computational physics</term>
                <term xml:lang="en">Scattering amplitude</term>
                <term xml:lang="en">Computation</term>
                <term xml:lang="en">Amplitude</term>
                <term xml:lang="en">Scalar (mathematics)</term>
                <term xml:lang="en">Elastic scattering</term>
                <term xml:lang="en">Physics</term>
                <term xml:lang="en">Scattering</term>
                <term xml:lang="en">Differential cross section</term>
                <term xml:lang="en">Relativistic effects</term>
                <term xml:lang="en">Optical potential</term>
                <term xml:lang="en">Solid state effects</term>
                <term xml:lang="en">Algorithm</term>
              </keywords>
              <classCode scheme="halDomain" n="phys">Physics [physics]</classCode>
              <classCode scheme="halTypology" n="ART">Journal articles</classCode>
              <classCode scheme="halOldTypology" n="ART">Journal articles</classCode>
              <classCode scheme="halTreeTypology" n="ART">Journal articles</classCode>
            </textClass>
            <abstract xml:lang="en">
              <p>We present the MsSpec Atomic Scattering Amplitude Package (MASAP), composed of a computation program and graphical interface to generate atomic scattering amplitude (ASA) an atom, either isolated or embedded in environment, at any chosen energy impinging electron up ≈15 KeV. The ASA is calculated using effective, complex optical potential which provides damping effects process fully relativistic framework. Optionally, scalar non-relativistic approximations are also available assess their applicability given problem. In order describe propagation solids we suggest replace ASA's based on Plane Waves (PW) with effective curved Spherical (SW) truncated-overlapped potentials Muffin-Tin (MT) type constructed according Mattheiss prescription. user generates not only data files providing Differential Cross Sections (DCS) but related quantities such as total Section (CS), both elastic inelastic, tl-matrices phase shifts. found general that imaginary part enhances DCSs forward direction compared same without part, feature theorem, gives rise lower intensity all other directions expected due effect potential. show differential transport for aluminum gold atoms isolation crystals Face-Centered-Cubic (FCC) structure.</p>
            </abstract>
          </profileDesc>
        </biblFull>
      </listBibl>
    </body>
    <back>
      <listOrg type="structures">
        <org type="laboratory" xml:id="struct-57111" status="VALID">
          <idno type="IdRef">16177525X</idno>
          <idno type="ISNI">0000 0004 0452 3968 </idno>
          <idno type="RNSR">200812287A</idno>
          <idno type="ROR">https://ror.org/022b0h879</idno>
          <orgName>Institut de Physique de Rennes</orgName>
          <orgName type="acronym">IPR</orgName>
          <date type="start">2008</date>
          <desc>
            <address>
              <addrLine>Bâtiment 11A , B, C, E – 10B263 av. Général Leclerc35042 Rennes cedex FRANCE</addrLine>
              <country key="FR"/>
            </address>
            <ref type="url">http://www.ipr.univ-rennes1.fr/</ref>
          </desc>
          <listRelation>
            <relation active="#struct-105160" type="direct"/>
            <relation name="UMR6251" active="#struct-441569" type="direct"/>
          </listRelation>
        </org>
        <org type="laboratory" xml:id="struct-24847" status="VALID">
          <idno type="ROR">https://ror.org/049jf1a25</idno>
          <orgName>Laboratori Nazionali di Frascati = National Laboratory of Frascati</orgName>
          <orgName type="acronym">LNF</orgName>
          <desc>
            <address>
              <addrLine>Via E. Fermi, 40, 00044 Frascati (RM)</addrLine>
              <country key="IT"/>
            </address>
            <ref type="url">http://www.lnf.infn.it/</ref>
          </desc>
          <listRelation>
            <relation active="#struct-300039" type="direct"/>
          </listRelation>
        </org>
        <org type="institution" xml:id="struct-105160" status="VALID">
          <idno type="IdRef">26693823X</idno>
          <idno type="ROR">https://ror.org/015m7wh34</idno>
          <orgName>Université de Rennes</orgName>
          <orgName type="acronym">UR</orgName>
          <desc>
            <address>
              <addrLine>Campus de Beaulieu, 263 avenue Général Leclerc, CS 74205, 35042 RENNES CEDEX</addrLine>
              <country key="FR"/>
            </address>
            <ref type="url">https://www.univ-rennes.fr/</ref>
          </desc>
        </org>
        <org type="regroupinstitution" xml:id="struct-441569" status="VALID">
          <idno type="IdRef">02636817X</idno>
          <idno type="ISNI">0000000122597504</idno>
          <idno type="ROR">https://ror.org/02feahw73</idno>
          <orgName>Centre National de la Recherche Scientifique</orgName>
          <orgName type="acronym">CNRS</orgName>
          <date type="start">1939-10-19</date>
          <desc>
            <address>
              <country key="FR"/>
            </address>
            <ref type="url">https://www.cnrs.fr/</ref>
          </desc>
        </org>
        <org type="institution" xml:id="struct-300039" status="VALID">
          <idno type="IdRef">030216397</idno>
          <idno type="ROR">https://ror.org/005ta0471</idno>
          <idno type="Wikidata">Q1674876</idno>
          <orgName>Istituto Nazionale di Fisica Nucleare = National Institute for Nuclear Physics [Rome]</orgName>
          <orgName type="acronym">INFN</orgName>
          <date type="start">1951-01-01</date>
          <desc>
            <address>
              <addrLine>40 Via Enrico Fermi, 00044 Frascati, Italie</addrLine>
              <country key="IT"/>
            </address>
            <ref type="url">https://www.infn.it/</ref>
          </desc>
        </org>
      </listOrg>
    </back>
  </text>
</TEI>