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Items where Person is "Yanai-Takeshi"

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Number of items: 15.

2017

Yanai, Takeshi and Saitow, Masaaki and Xiong, Xiao-Gen et al. (2017) Multistate Complete-Active-Space Second-Order Perturbation Theory Based on Density Matrix Renormalization Group Reference States. Journal of Chemical Theory and Computation, 13 (10). pp. 4829-4840. ISSN 1549-9618. https://resolver.caltech.edu/CaltechAUTHORS:20170914-110138411

2014

Sharma, Sandeep and Yanai, Takeshi and Booth, George H. et al. (2014) Spectroscopic accuracy directly from quantum chemistry: Application to ground and excited states of beryllium dimer. Journal of Chemical Physics, 140 (10). Art. No. 104112. ISSN 0021-9606. https://resolver.caltech.edu/CaltechAUTHORS:20170113-131620432

2013

Kurashige, Yuki and Chan, Garnet Kin-Lic and Yanai, Takeshi (2013) Entangled quantum electronic wavefunctions of the Mn_4CaO_5 cluster in photosystem II. Nature Chemistry, 5 (8). pp. 660-666. ISSN 1755-4330. https://resolver.caltech.edu/CaltechAUTHORS:20170126-090717197

2012

Yanai, Takeshi and Kurashige, Yuki and Neuscamman, Eric et al. (2012) Extended implementation of canonical transformation theory: parallelization and a new level-shifted condition. Physical Chemistry Chemical Physics, 14 (21). pp. 7809-7820. ISSN 1463-9076. https://resolver.caltech.edu/CaltechAUTHORS:20170120-154017798

2010

Yanai, Takeshi and Kurashige, Yuki and Neuscamman, Eric et al. (2010) Multireference quantum chemistry through a joint density matrix renormalization group and canonical transformation theory. Journal of Chemical Physics, 132 (2). Art. No. 024105. ISSN 0021-9606. https://resolver.caltech.edu/CaltechAUTHORS:20170113-165047744

Neuscamman, Eric and Yanai, Takeshi and Chan, Garnet Kin-Lic (2010) Strongly contracted canonical transformation theory. Journal of Chemical Physics, 132 (2). Art. No. 024106. ISSN 0021-9606. https://resolver.caltech.edu/CaltechAUTHORS:20170113-170112759

Neuscamman, Eric and Yanai, Takeshi and Chan, Garnet Kin-Lic (2010) A review of canonical transformation theory. International Reviews in Physical Chemistry, 29 (2). pp. 231-271. ISSN 0144-235X. https://resolver.caltech.edu/CaltechAUTHORS:20170113-174042015

2009

Yanai, Takeshi and Kurashige, Yuki and Ghosh, Debashree et al. (2009) Accelerating convergence in iterative solution for large-scale complete active space self-consistent-field calculations. International Journal of Quantum Chemistry, 109 (10). pp. 2178-2190. ISSN 0020-7608. https://resolver.caltech.edu/CaltechAUTHORS:20170113-140628612

Neuscamman, Eric and Yanai, Takeshi and Chan, Garnet Kin-Lic (2009) Quadratic canonical transformation theory and higher order density matrices. Journal of Chemical Physics, 130 (12). Art. No. 124102. ISSN 0021-9606. https://resolver.caltech.edu/CaltechAUTHORS:20170113-144535982

2008

Ghosh, Debashree and Hachmann, Johannes and Yanai, Takeshi et al. (2008) Orbital optimization in the density matrix renormalization group, with applications to polyenes and β-carotene. Journal of Chemical Physics, 128 (14). Art. No. 144117. ISSN 0021-9606. https://resolver.caltech.edu/CaltechAUTHORS:20170106-170844658

Chan, Garnet Kin-Lic and Dorando, Jonathan J. and Ghosh, Debashree et al. (2008) An Introduction to the Density Matrix Renormalization Group Ansatz in Quantum Chemistry. In: Frontiers in Quantum Systems in Chemistry and Physics. Progress in Theoretical Chemistry and Physics. No.18. Springer Netherlands , pp. 49-65. ISBN 9781402087066. https://resolver.caltech.edu/CaltechAUTHORS:20170203-115446710

2007

Yanai, Takeshi and Chan, Garnet Kin-Lic (2007) Canonical transformation theory from extended normal ordering. Journal of Chemical Physics, 127 (10). Art. No. 104107. ISSN 0021-9606. https://resolver.caltech.edu/CaltechAUTHORS:20170106-145921842

Chan, Garnet Kin-Lic and Yanai, Takeshi (2007) Canonical Transformation Theory for Dynamic Correlations in Multireference Problems. In: Reduced-Density-Matrix Mechanics: With Application to Many-Electron Atoms and Molecules. Advances in Chemical Physics. Vol.134. John Wiley & Sons, Inc. , Hoboken, NJ, USA, pp. 343-384. ISBN 9780471790563. https://resolver.caltech.edu/CaltechAUTHORS:20170106-165433456

2006

Yanai, Takeshi and Chan, Garnet Kin-Lic (2006) Canonical transformation theory for multireference problems. Journal of Chemical Physics, 124 (19). Art. No. 194106. ISSN 0021-9606. https://resolver.caltech.edu/CaltechAUTHORS:20161221-080745056

2004

Hachmann, Johannes and Galek, Peter T. A. and Yanai, Takeshi et al. (2004) The nodes of Hartree–Fock wavefunctions and their orbitals. Chemical Physics Letters, 392 (1-3). pp. 55-61. ISSN 0009-2614. https://resolver.caltech.edu/CaltechAUTHORS:20161220-101809954

This list was generated on Tue Aug 4 11:17:24 2020 PDT.