A comparison of three time-dependent wave packet methods for calculating electron-atom elastic scattering cross sections
Three time-dependent wave packet methods for performing elastic scattering calculations from screened Coulomb potentials are compared. The three methods are the time-dependent amplitude density method (TDADM), a Cayley-transform method (CTM), and the Chebyshev propagation method of Tal-Ezer and Kosl...
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| Veröffentlicht in: | The Journal of chemical physics 1991-03, Vol.94 (5), p.3577-3585 |
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| container_end_page | 3585 |
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| container_issue | 5 |
| container_start_page | 3577 |
| container_title | The Journal of chemical physics |
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| creator | Judson, Richard S. Mcgarrah, Dorothy B. Sharafeddin, Omar A. Kouri, Donald J. Hoffman, David K. |
| description | Three time-dependent wave packet methods for performing elastic scattering calculations from screened Coulomb potentials are compared. The three methods are the time-dependent amplitude density method (TDADM), a Cayley-transform method (CTM), and the Chebyshev propagation method of Tal-Ezer and Kosloff. Both the TDADM and the CTM are based on a time-dependent integral equation for the wave function. In the first, the time-dependent amplitude density is propagated, while in the other two, the wave function is propagated. As a numerical example, phase shifts and cross sections are calculated using a screened Coulomb, Yukawa type potential over the range 200-1000 eV. It is found that, in most cases, all three methods yield comparable accuracy and are about equally efficient computationally. However for l = 0, where the Coulomb well is not screened by the centrifugal potential, the TDADM requires smaller grid spacings to maintain accuracy. |
| doi_str_mv | 10.1063/1.459729 |
| format | Article |
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The three methods are the time-dependent amplitude density method (TDADM), a Cayley-transform method (CTM), and the Chebyshev propagation method of Tal-Ezer and Kosloff. Both the TDADM and the CTM are based on a time-dependent integral equation for the wave function. In the first, the time-dependent amplitude density is propagated, while in the other two, the wave function is propagated. As a numerical example, phase shifts and cross sections are calculated using a screened Coulomb, Yukawa type potential over the range 200-1000 eV. It is found that, in most cases, all three methods yield comparable accuracy and are about equally efficient computationally. 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The three methods are the time-dependent amplitude density method (TDADM), a Cayley-transform method (CTM), and the Chebyshev propagation method of Tal-Ezer and Kosloff. Both the TDADM and the CTM are based on a time-dependent integral equation for the wave function. In the first, the time-dependent amplitude density is propagated, while in the other two, the wave function is propagated. As a numerical example, phase shifts and cross sections are calculated using a screened Coulomb, Yukawa type potential over the range 200-1000 eV. It is found that, in most cases, all three methods yield comparable accuracy and are about equally efficient computationally. However for l = 0, where the Coulomb well is not screened by the centrifugal potential, the TDADM requires smaller grid spacings to maintain accuracy.</description><subject>640304 - Atomic, Molecular & Chemical Physics- Collision Phenomena</subject><subject>ATOM COLLISIONS</subject><subject>Atomic and molecular collision processes and interactions</subject><subject>ATOMIC AND MOLECULAR PHYSICS</subject><subject>COLLISIONS</subject><subject>COULOMB FIELD</subject><subject>CROSS SECTIONS</subject><subject>ELASTIC SCATTERING</subject><subject>ELECTRIC FIELDS</subject><subject>ELECTRON COLLISIONS</subject><subject>Electron scattering</subject><subject>ELECTRON-ATOM COLLISIONS</subject><subject>Exact sciences and technology</subject><subject>FUNCTIONS</subject><subject>PHASE SHIFT</subject><subject>Physics</subject><subject>SCATTERING</subject><subject>TIME DEPENDENCE</subject><subject>WAVE FUNCTIONS</subject><subject>WAVE PACKETS</subject><issn>0021-9606</issn><issn>1089-7690</issn><fulltext>true</fulltext><rsrctype>article</rsrctype><creationdate>1991</creationdate><recordtype>article</recordtype><sourceid>CYI</sourceid><recordid>eNpF0E1r3DAQBmBRGug2CeQH9CAChVy80YdlW8dladNAoJfmbCbjUdapLRlJSdN_X21cyGkY5mF4Zxi7kGIrRaOv5bY2tlX2A9tI0dmqbaz4yDZCKFnZRjSf2OeUnoQQslX1hr3uOIZ5gTim4HlwPB8iEc_jTNVAC_mBfOZ_4IX4AvibMp8pH8KQuAuRI0z4PEEe_SOniTDH4CvIYS4dpDwiTwg5UzwCjCElnooag09n7MTBlOj8fz1l99-__dr_qO5-3tzud3cVKtnlagAJ2DVkyjFOkdOkOjRkusZ0bqBiBkG10KgG0q3R9kGhQVnXrZQOHehTdrnuDSVPn3DMhAcM3pccfaNtp4wt6GpFbxkjuX6J4wzxby9Ff3xrL_v1rYV-XekC5bbJRfA4pndvW1Eb3RT3ZXUeEvQ-x1RmVgpR67Zr9T8SD4F5</recordid><startdate>19910301</startdate><enddate>19910301</enddate><creator>Judson, Richard S.</creator><creator>Mcgarrah, Dorothy B.</creator><creator>Sharafeddin, Omar A.</creator><creator>Kouri, Donald J.</creator><creator>Hoffman, David K.</creator><general>American Institute of Physics</general><scope>CYE</scope><scope>CYI</scope><scope>IQODW</scope><scope>AAYXX</scope><scope>CITATION</scope><scope>OTOTI</scope></search><sort><creationdate>19910301</creationdate><title>A comparison of three time-dependent wave packet methods for calculating electron-atom elastic scattering cross sections</title><author>Judson, Richard S. ; Mcgarrah, Dorothy B. ; Sharafeddin, Omar A. ; Kouri, Donald J. ; Hoffman, David K.</author></sort><facets><frbrtype>5</frbrtype><frbrgroupid>cdi_FETCH-LOGICAL-c218t-da1ac86e5108f2ef3e28c5e58658fde218d0e403c2de37539b2c5c144711fcfa3</frbrgroupid><rsrctype>articles</rsrctype><prefilter>articles</prefilter><language>eng</language><creationdate>1991</creationdate><topic>640304 - Atomic, Molecular & Chemical Physics- Collision Phenomena</topic><topic>ATOM COLLISIONS</topic><topic>Atomic and molecular collision processes and interactions</topic><topic>ATOMIC AND MOLECULAR PHYSICS</topic><topic>COLLISIONS</topic><topic>COULOMB FIELD</topic><topic>CROSS SECTIONS</topic><topic>ELASTIC SCATTERING</topic><topic>ELECTRIC FIELDS</topic><topic>ELECTRON COLLISIONS</topic><topic>Electron scattering</topic><topic>ELECTRON-ATOM COLLISIONS</topic><topic>Exact sciences and technology</topic><topic>FUNCTIONS</topic><topic>PHASE SHIFT</topic><topic>Physics</topic><topic>SCATTERING</topic><topic>TIME DEPENDENCE</topic><topic>WAVE FUNCTIONS</topic><topic>WAVE PACKETS</topic><toplevel>peer_reviewed</toplevel><toplevel>online_resources</toplevel><creatorcontrib>Judson, Richard S.</creatorcontrib><creatorcontrib>Mcgarrah, Dorothy B.</creatorcontrib><creatorcontrib>Sharafeddin, Omar A.</creatorcontrib><creatorcontrib>Kouri, Donald J.</creatorcontrib><creatorcontrib>Hoffman, David K.</creatorcontrib><collection>NASA Scientific and Technical Information</collection><collection>NASA Technical Reports Server</collection><collection>Pascal-Francis</collection><collection>CrossRef</collection><collection>OSTI.GOV</collection><jtitle>The Journal of chemical physics</jtitle></facets><delivery><delcategory>Remote Search Resource</delcategory><fulltext>fulltext</fulltext></delivery><addata><au>Judson, Richard S.</au><au>Mcgarrah, Dorothy B.</au><au>Sharafeddin, Omar A.</au><au>Kouri, Donald J.</au><au>Hoffman, David K.</au><format>journal</format><genre>article</genre><ristype>JOUR</ristype><atitle>A comparison of three time-dependent wave packet methods for calculating electron-atom elastic scattering cross sections</atitle><jtitle>The Journal of chemical physics</jtitle><date>1991-03-01</date><risdate>1991</risdate><volume>94</volume><issue>5</issue><spage>3577</spage><epage>3585</epage><pages>3577-3585</pages><issn>0021-9606</issn><eissn>1089-7690</eissn><coden>JCPSA6</coden><abstract>Three time-dependent wave packet methods for performing elastic scattering calculations from screened Coulomb potentials are compared. The three methods are the time-dependent amplitude density method (TDADM), a Cayley-transform method (CTM), and the Chebyshev propagation method of Tal-Ezer and Kosloff. Both the TDADM and the CTM are based on a time-dependent integral equation for the wave function. In the first, the time-dependent amplitude density is propagated, while in the other two, the wave function is propagated. As a numerical example, phase shifts and cross sections are calculated using a screened Coulomb, Yukawa type potential over the range 200-1000 eV. It is found that, in most cases, all three methods yield comparable accuracy and are about equally efficient computationally. However for l = 0, where the Coulomb well is not screened by the centrifugal potential, the TDADM requires smaller grid spacings to maintain accuracy.</abstract><cop>Legacy CDMS</cop><pub>American Institute of Physics</pub><doi>10.1063/1.459729</doi><tpages>9</tpages></addata></record> |
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| identifier | ISSN: 0021-9606 |
| ispartof | The Journal of chemical physics, 1991-03, Vol.94 (5), p.3577-3585 |
| issn | 0021-9606 1089-7690 |
| language | eng |
| recordid | cdi_osti_scitechconnect_6398259 |
| source | AIP Digital Archive; NASA Technical Reports Server |
| subjects | 640304 - Atomic, Molecular & Chemical Physics- Collision Phenomena ATOM COLLISIONS Atomic and molecular collision processes and interactions ATOMIC AND MOLECULAR PHYSICS COLLISIONS COULOMB FIELD CROSS SECTIONS ELASTIC SCATTERING ELECTRIC FIELDS ELECTRON COLLISIONS Electron scattering ELECTRON-ATOM COLLISIONS Exact sciences and technology FUNCTIONS PHASE SHIFT Physics SCATTERING TIME DEPENDENCE WAVE FUNCTIONS WAVE PACKETS |
| title | A comparison of three time-dependent wave packet methods for calculating electron-atom elastic scattering cross sections |
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