المؤلفون: Parkkinen, Pauli, Losilla, Sergio A., Solala, Eelis, Toivanen, Elias A., Xu, Wen-Hua, Sundholm, Dage

المساهمون: Department of Chemistry

مصطلحات موضوعية: GRAPHICAL PROCESSING UNITS, DENSITY-FUNCTIONAL THEORY, MULTIRESOLUTION QUANTUM-CHEMISTRY, ELECTRONIC-STRUCTURE CALCULATIONS, HARTREE-FOCK PROGRAM, BASIS-SET, DIATOMIC-MOLECULES, CONFIGURATION-INTERACTION, MULTIWAVELET BASES, DIMENSIONS, Chemical sciences, Physical sciences

وصف الملف: application/pdf

Relation: This work has been supported by The Academy of Finland through project 275845. We also thank the Magnus Ehrnrooth Foundation for financial support. The computational resources have been provided by CSC-the Finnish IT Center for Science.; Parkkinen , P , Losilla , S A , Solala , E , Toivanen , E A , Xu , W-H & Sundholm , D 2017 , ' A Generalized Grid-Based Fast Multipole Method for Integrating Helmholtz Kernels ' , Journal of Chemical Theory and Computation , vol. 13 , no. 2 , pp. 654-665 . https://doi.org/10.1021/acs.jctc.6b01207; ORCID: /0000-0002-2367-9277/work/31911064; ORCID: /0000-0003-4280-9230/work/31911219; http://hdl.handle.net/10138/307920; c2f1c7f4-6b1e-4e57-8660-88efccecfd64; 85012937576; 000394924000024

الاتاحة: http://hdl.handle.net/10138/307920

المؤلفون: Solala, Eelis, Losilla, Sergio A., Sundholm, Dage, Xu, Wenhua, Parkkinen, Pauli

المساهمون: Department of Chemistry

مصطلحات موضوعية: MULTIRESOLUTION QUANTUM-CHEMISTRY, DENSITY-FUNCTIONAL THEORY, BASIS-SET CONVERGENCE, FAST MULTIPOLE METHOD, HARTREE-FOCK, MULTIWAVELET BASES, CORRELATED CALCULATIONS, EQUATION, SCHEME, POTENTIALS, Chemical sciences, Physical sciences

وصف الملف: application/pdf

Relation: This work was supported by the Academy of Finland through Project No. 275845. D.S. thanks Magnus Ehrnrooth Foundation, the Swedish Cultural Foundation in Finland, the Fulbright Foundation, and the Alexander von Humboldt Stiftung for financial support during his sabbatical leave. The computational resources were provided by CSC-the Finnish IT Center for Science.; Solala , E , Losilla , S A , Sundholm , D , Xu , W & Parkkinen , P 2017 , ' Optimization of numerical orbitals using the Helmholtz kernel ' , Journal of Chemical Physics , vol. 146 , no. 8 , 084102 . https://doi.org/10.1063/1.4976557; ORCID: /0000-0002-2367-9277/work/31911063; ORCID: /0000-0003-4280-9230/work/31911218; http://hdl.handle.net/10138/307281; 4d3e51d8-61b6-40d0-89b7-8fdbddfa234d; 85012938573; 000395901000006

الاتاحة: http://hdl.handle.net/10138/307281

المؤلفون: Parkkinen, Pauli, Xu, Wen-Hua, Solala, Eelis, Sundholm, Dage

المساهمون: Department of Chemistry

مصطلحات موضوعية: MULTIRESOLUTION QUANTUM-CHEMISTRY, FAST MULTIPOLE METHOD, HARTREE-FOCK PROGRAM, KOHN-SHAM EQUATION, CORRELATION ENERGIES, DIATOMIC-MOLECULES, MULTIWAVELET BASES, INTEGRATION SCHEME, EFFICIENT, EXCHANGE, Chemical sciences, Physical sciences

وصف الملف: application/pdf

Relation: This research has been supported by the Academy of Finland through Project 275845 and by the Magnus Ehrnrooth foundation. CSC IT Center for Science, Finland and the Finnish Grid and Cloud Infrastructure (FGCI) are acknowledged for computer time.; Parkkinen , P , Xu , W-H , Solala , E & Sundholm , D 2018 , ' Density Functional Theory under the Bubbles and Cube Numerical Framework ' , Journal of Chemical Theory and Computation , vol. 14 , no. 8 , pp. 4237-4245 . https://doi.org/10.1021/acs.jctc.8b00456; ORCID: /0000-0002-2367-9277/work/48203280; ORCID: /0000-0003-4280-9230/work/48203969; http://hdl.handle.net/10138/241803; 5ac913ad-f4a4-4d4f-ab97-d865801d98a1; 85049259529; 000442186100026

الاتاحة: http://hdl.handle.net/10138/241803

المؤلفون: Solala, Eelis, Parkkinen, Pauli, Sundholm, Dage

المساهمون: Department of Chemistry

مصطلحات موضوعية: Tucker-type tensor decomposition, Electronic structure calculations, Canonical decomposition, Numerical basis functions, Lossy compression, ALTERNATING LEAST-SQUARES, FAST MULTIPOLE METHOD, TIME, ELECTRONIC-STRUCTURE CALCULATIONS, HARTREE-FOCK, SCHEME, MULTIRESOLUTION QUANTUM-CHEMISTRY, KOHN-SHAM EQUATION, CONVERGENCE, DENSITY-FUNCTIONAL THEORY, Computer and information sciences, Physical sciences

وصف الملف: application/pdf

Relation: Solala , E , Parkkinen , P & Sundholm , D 2018 , ' Tensor decompositions for the bubbles and cube numerical framework ' , Computer Physics Communications , vol. 232 , pp. 98-103 . https://doi.org/10.1016/j.cpc.2018.05.016; RIS: urn:20CC60272C17AA037F1BE3B96AC83ED0; ORCID: /0000-0002-2367-9277/work/47428613; ORCID: /0000-0003-4280-9230/work/47429692; http://hdl.handle.net/10138/253496; 4bdbee80-c5c6-40ee-b4e1-c6b36a0ae61d; 85048730307; 000442190200008

الاتاحة: http://hdl.handle.net/10138/253496

المؤلفون: Solala, Eelis¹, Losilla, Sergio A.¹, Sundholm, Dage¹, Xu, Wenhua¹, Parkkinen, Pauli¹

المصدر: Journal of Chemical Physics. 2017, Vol. 146 Issue 8, p1-6. 6p. 2 Charts, 2 Graphs.

مصطلحات موضوعية: *NUMERICAL calculations, *ELECTRONIC structure, *ELECTRICAL properties of condensed matter, *ELECTRONIC density of states, *HELMHOLTZ equation

المؤلفون: Parkkinen, Pauli, Losilla, Sergio A., Solala, Eelis, Toivanen, Elias A., Xu, Wen-Hua, Sundholm, Dage

المساهمون: Suomen Akatemia, Magnus Ehrnroothin Fundation

المصدر: Journal of Chemical Theory and Computation ; volume 13, issue 2, page 654-665 ; ISSN 1549-9618 1549-9626

الاتاحة: http://dx.doi.org/10.1021/acs.jctc.6b01207
https://pubs.acs.org/doi/pdf/10.1021/acs.jctc.6b01207

Additional Titles: Hapen adsorptio ja hajoaminen fullereeneilla

المؤلفون: Taubert, Stefan, Laasonen, Kari, Perustieteiden korkeakoulu, Kauppinen, Esko, Solala, Eelis

مصطلحات الفهرس: G2 Pro gradu, diplomityö

المؤلفون: Solala, Eelis

المساهمون: Bertinetto, Carlo, Perustieteiden korkeakoulu, Ruokolainen, Janne, Aalto-yliopisto, Aalto University

مصطلحات موضوعية: kohinanpoisto, perusviivan korjaus, pääkomponenttianalyysi, hierarkkinen klusterointi, infrapunaspektroskopia, UV-resonanssi-Raman-spektroskopia

وصف الملف: application/pdf

Relation: https://aaltodoc.aalto.fi/handle/123456789/10793; URN:NBN:fi:aalto-201308137525

الاتاحة: https://aaltodoc.aalto.fi/handle/123456789/10793