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発表年月
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タイトル／共同研究者
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掲載誌
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巻・号・頁
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学術機関等
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| 2024/12 |
Double configuration interaction singles: Scalable and size-intensive approach for orbital relaxation in excited states and
bond-dissociation.
Takashi Tsuchimochi
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The Journal of chemical physics |
161巻
24号
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| 2024/03 |
Many-Body-Expansion Based on Variational Quantum Eigensolver and Deflation for Dynamical Correlation.
Enhua Xu, Yuma Shimomoto, Seiichiro L Ten-No, Takashi Tsuchimochi
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Journal of Physical Chemistry A |
128巻
12号
2507から
2521ページまで
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| 2023/11 |
Multi-state quantum simulations via model-space quantum imaginary time evolution
Takashi Tsuchimochi, Yoohee Ryo, Siu Chung Tsang, Seiichiro L. Ten-no
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npj Quantum Information |
9巻
113から
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| 2023/07 |
Quantum Inverse Algorithm via Adaptive Variational Quantum Linear Solver: Applications to General Eigenstates
Takahiro Yoshikura, Seiichiro L. Ten-no, Takashi Tsuchimochi
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JOURNAL OF PHYSICAL CHEMISTRY A |
127巻
31号
6577から
6592ページまで
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| 2023/04 |
Characterization of Planar Defect in Layered Perovskite Photocatalyst Y2Ti2O5S2 by Electron Microscopy and First-Principles
Calculations
Mamiko Nakabayashi, Kazutaka Nishiguchi, Xizhuang Liang, Takashi Hisatomi, Tsuyoshi Takata, Takashi Tsuchimochi, Naoya Shibata,
Kazunari Domen, Seiichiro L. Ten-no
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JOURNAL OF PHYSICAL CHEMISTRY C |
127巻
16号
7887から
7893ページまで
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| 2023/01 |
Improved algorithms of quantum imaginary time evolution for ground and excited states of molecular systems
Takashi Tsuchimochi, Yoohee Ryo, Seiichiro L. Ten-no, Kazuki Sasasako
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Journal of Chemical Theory and Computation |
19巻
503から
513ページまで
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| 2022/07 |
Adaptive construction of shallower quantum circuits with quantum spin projection for fermionic systems
Takashi Tsuchimochi, Masaki Taii, Taisei Nishimaki, Seiichiro L. Ten-no
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Physical Review Research |
4巻
3号
33100から
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| 2022/03 |
Binary dopant segregation enables hematite-based heterostructures for highly efficient solar H2O2 synthesis
Zhujun Zhang, Takashi Tsuchimochi, Toshiaki Ina, Yoshitaka Kumabe, Shunsuke Muto, Koji Ohara, Hiroki Yamada, Seiichiro L.
Ten-no, Takashi Tachikawa
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NATURE COMMUNICATIONS |
13巻
1号
1499から
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| 2021/10 |
First-Principles Investigation on the Heterostructure Photocatalyst Comprising BiVO4 and Few-Layer Black Phosphorus
Takashi Tsuchimochi, Kaname Takaoki, Kazutaka Nishiguchi, Seiichiro L. Ten-no
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The Journal of Physical Chemistry C |
125巻
40号
21840から
21850ページまで
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American Chemical Society (ACS) |
| 2021/08 |
Software for the frontiers of quantum chemistry: An overview of developments in the Q-Chem 5 package
Evgeny Epifanovsky, Andrew T, B. Gilbert, Xintian Feng, Joonho Lee, Yuezhi Mao, Narbe Mardirossian, Pavel Pokhilko, Alec F.
White, Marc P. Coons, Adrian L. Dempwolff, Zhengting Gan, Diptarka Hait, Paul R. Horn, Leif D. Jacobson, Ilya Kaliman, Jorg
Kussmann, Adrian W. Lange, Ka Un Lao, Daniel S. Levine, Jie Liu, Simon C. McKenzie, Adrian F. Morrison, Kaushik D. Nanda,
Felix Plasser, Dirk R. Rehn, Marta L. Vidal, Zhi-Qiang You, Ying Zhu, Bushra Alam, Benjamin J. Albrecht, Abdulrahman Aldossary,
Ethan Alguire, Josefine H. Andersen, Vishikh Athavale, Dennis Barton, Khadiza Begam, Andrew Behn, Nicole Bellonzi, Yves A.
Bernard, Eric J. Berquist, Hugh G. A. Burton, Abel Carreras, Kevin Carter-Fenk, Romit Chakraborty, Alan D. Chien, Kristina
D. Closser, Vale Cofer-Shabica, Saswata Dasgupta, Marc de Wergifosse, Jia Deng, Michael Diedenhofen, Hainam Do, Sebastian
Ehlert, Po-Tung Fang, Shervin Fatehi, Qingguo Feng, Triet Friedhoff, James Gayvert, Qinghui Ge, Gergely Gidofalvi, Matthew
Goldey, Joe Gomes, Cristina E. Gonzalez-Espinoza, Sahil Gulania, Anastasia O. Gunina, Magnus W, D. Hanson-Heine, Phillip H,
P. Harbach, Andreas Hauser, Michael F. Herbst, Mario Hernandez Vera, Manuel Hodecker, Zachary C. Holden, Shannon Houck, Xunkun
Huang, Kerwin Hui, Bang C. Huynh, Maxim Ivanov, dam Jasz, Hyunjun Ji, Hanjie Jiang, Benjamin Kaduk, Sven Kahler, Kirill Khistyaev,
Jaehoon Kim, Gergely Kis, Phil Klunzinger, Zsuzsanna Koczor-Benda, Joong Hoon Koh, Dimitri Kosenkov, Laura Koulias, Tim Kowalczyk,
Caroline M. Krauter, Karl Kue, Alexander Kunitsa, Thomas Kus, Istvan Ladjanszki, Arie Landau, Keith V. Lawler, Daniel Lefrancois,
Susi Lehtola, Run R. Li, Yi-Pei Li, Jiashu Liang, Marcus Liebenthal, Hung-Hsuan Lin, You-Sheng Lin, Fenglai Liu, Kuan-Yu Liu,
Matthias Loipersberger, Arne Luenser, Aaditya Manjanath, Prashant Manohar, Erum Mansoor, Sam F. Manzer, Shan-Ping Mao, Aleksandr
V. Marenich, Thomas Markovich, Stephen Mason, Simon A. Maurer, Peter F. McLaughlin, Maximilian F, S. J. Menger, Jan-Michael
Mewes, Stefanie A. Mewes, Pierpaolo Morgante, J. Wayne Mullinax, Katherine J. Oosterbaan, Garrette Paran, Alexander C. Paul,
Suranjan K. Paul, Fabijan Pavo？evi？, Zheng Pei, Stefan Prager, Emil I. Proynov, dam Rak, Eloy Ramos-Cordoba, Bhaskar Rana,
Alan E. Rask, Adam Rettig, Ryan M. Richard, Fazle Rob, Elliot Rossomme, Tarek Scheele, Maximilian Scheurer, Matthias Schneider,
Nickolai Sergueev, Shaama M. Sharada, Wojciech Skomorowski, David W. Small, Christopher J. Stein, Yu-Chuan Su, Eric J. Sundstrom,
Zhen Tao, Jonathan Thirman, Gabor J. Tornai, Takashi Tsuchimochi, Norm M. Tubman, Srimukh Prasad Veccham, Oleg Vydrov, Jan
Wenzel, Jon Witte, Atsushi Yamada, Kun Yao, Sina Yeganeh, Shane R. Yost, Alexander Zech, Igor Ying Zhang, Xing Zhang, Yu Zhang,
Dmitry Zuev, Alan Aspuru-Guzik, Alexis T. Bell, Nicholas A. Besley, Ksenia B, Bravaya, Bernar, R. Brooks, David Casanova,
Jeng-Da Chai, Sonia Coriani, Christopher J. Cramer, Gyorgy Cserey, A. Eugene DePrince, Robert A. DiStasio, Andreas Dreuw,
Barry D. Dunietz, Thomas R. Furlani, William A. Goddard, Sharon Hammes-Schiffer, Teresa Head-Gordon, Warren J. Hehre, Chao-Ping
Hsu, Thomas-C. Jagau, Yousung Jung, Andreas Klamt, Jing Kong, Daniel S. Lambrecht, WanZhen Liang, Nicholas J. Mayhall, C.
William McCurdy, Jeffrey B. Neaton, Christian Ochsenfeld, John A. Parkhill, Roberto Peverati, Vitaly A. Rassolov, Yihan Shao,
Lyudmila V. Slipchenko, Tim Stauch, Ryan P. Steele, Joseph E. Subotnik, Alex J. W. Thom, Alexandre Tkatchenko, Donald G. Truhlar,
Troy Van Voorhis, Tomasz A. Wesolowski, K. Birgitta Whaley, H. Lee Woodcock, Paul M. Zimmerman, Shirin Faraji, Peter M. W.
Gill, Martin Head-Gordon, John M. Herbert, Anna I. Krylov
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The Journal of Chemical Physics |
155巻
8号
84801から
84801ページまで
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AIP Publishing |
| 2021/05 |
Improved Description and Efficient Implementation of Spin- Projected Perturbation Theory for Practical Applications
Takashi Tsuchimochi, Kosuke Yoshimura, Yuma Shimomoto, Seiichiro L. Ten-no
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Journal of Chemical Theory and Computation |
17巻
6号
3471から
3482ページまで
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|
| 2020/10 |
Spin-projection for quantum computation: A low-depth approach to strong correlation
Takashi Tsuchimochi, Yuto Mori, Seiichiro L. Ten-no
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Physical Review Research |
2巻
4号
43142から
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American Physical Society (APS) |
| 2020/08 |
スピン対称性の破れと復元による電子相関への系統的アプローチ
土持崇嗣
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Molecular Science |
14巻
1号
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| 2019/12 |
Second-Order Perturbation Theory with Spin-Symmetry-Projected Hartree-Fock
Takashi Tsuchimochi, Seiichiro L. Ten-no
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JOURNAL OF CHEMICAL THEORY AND COMPUTATION |
15巻
12号
6688から
6702ページまで
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| 2019/01 |
Extending Spin-Symmetry Projected Coupled-Cluster to Large Model Spaces Using an Iterative Null-Space Projection Technique
Takashi Tsuchimochi, Seiichiro L. Ten-no
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JOURNAL OF COMPUTATIONAL CHEMISTRY |
40巻
1号
267から
280ページまで
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|
| 2018/07 |
Orbital-invariant spin-extended approximate coupled-cluster for multi-reference systems
Takashi Tsuchimochi, Seiichiro L. Ten-no
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JOURNAL OF CHEMICAL PHYSICS |
149巻
4号
44109から
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|
| 2017/07 |
Computational Design Principles of Two-Center First-Row Transition Metal Oxide Oxygen Evolution Catalysts
Michael G. Mavros, James J. Shepherd, Takashi Tsuchimochi, Alexandra R. McIsaac, Troy Van Voorhis
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JOURNAL OF PHYSICAL CHEMISTRY C |
121巻
29号
15665から
15674ページまで
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| 2017/04 |
Bridging Single- and Multireference Domains for Electron Correlation: Spin-Extended Coupled Electron Pair Approximation
Takashi Tsuchimochi, Seiichiro Ten-no
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JOURNAL OF CHEMICAL THEORY AND COMPUTATION |
13巻
4号
1667から
1681ページまで
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| 2017/02 |
General technique for analytical derivatives of post-projected Hartree-Fock
Takashi Tsuchimochi, Seiichiro Ten-no
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JOURNAL OF CHEMICAL PHYSICS |
146巻
7号
74104から
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| 2016/08 |
Bootstrap embedding: An internally consistent fragment-based method
Matthew Welborn, Takashi Tsuchimochi, Troy Van Voorhis
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JOURNAL OF CHEMICAL PHYSICS |
145巻
7号
74102から
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| 2016/03 |
Black-Box Description of Electron Correlation with the Spin-Extended Configuration Interaction Model: Implementation and Assessment
Takashi Tsuchimochi, Seiichiro Ten-no
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Journal of Chemical Theory and Computation |
12巻
4号
1741から
1759ページまで
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ACS Publications |
| 2016/01 |
Communication: Configuration interaction combined with spin-projection for strongly correlated molecular electronic structures
Takashi Tsuchimochi, Seiichiro Ten-no
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JOURNAL OF CHEMICAL PHYSICS |
144巻
1号
11101から
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| 2015/08 |
Spin-flip configuration interaction singles with exact spin-projection: Theory and applications to strongly correlated systems
Takashi Tsuchimochi
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The Journal of Chemical Physics |
143巻
14号
144114から
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The AIP Publishing |
| 2015/07 |
Density matrix embedding in an antisymmetrized geminal power bath
Takashi Tsuchimochi, Matthew Welborn, Troy Van Voorhis
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JOURNAL OF CHEMICAL PHYSICS |
143巻
2号
4107から
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| 2015/03 |
Time-dependent projected Hartree-Fock
Takashi Tsuchimochi, Troy Van Voorhis
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JOURNAL OF CHEMICAL PHYSICS |
142巻
12号
124103から
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| 2015/01 |
Advances in molecular quantum chemistry contained in the Q-Chem 4 program package
Yihan Shao, Zhengting Gan, Evgeny Epifanovsky, Andrew T. B. Gilbert, Michael Wormit, Joerg Kussmann, Adrian W. Lange, Andrew
Behn, Jia Deng, Xintian Feng, Debashree Ghosh, Matthew Goldey, Paul R. Horn, Leif D. Jacobson, Ilya Kaliman, Rustam Z. Khaliullin,
Tomasz Kus, Arie Landau, Jie Liu, Emil I. Proynov, Young Min Rhee, Ryan M. Richard, Mary A. Rohrdanz, Ryan P. Steele, Eric
J. Sundstrom, H. Lee Woodcock, Paul M. Zimmerman, Dmitry Zuev, Ben Albrecht, Ethan Alguire, Brian Austin, Gregory J. O. Beran,
Yves A. Bernard, Eric Berquist, Kai Brandhorst, Ksenia B. Bravaya, Shawn T. Brown, David Casanova, Chun-Min Chang, Yunqing
Chen, Siu Hung Chien, Kristina D. Closser, Deborah L. Crittenden, Michael Diedenhofen, Robert A. DiStasio, Hainam Do, Anthony
D. Dutoi, Richard G. Edgar, Shervin Fatehi, Laszlo Fusti-Molnar, An Ghysels, Anna Golubeva-Zadorozhnaya, Joseph Gomes, Magnus
W. D. Hanson-Heine, Philipp H. P. Harbach, Andreas W. Hauser, Edward G. Hohenstein, Zachary C. Holden, Thomas-C. Jagau, Hyunjun
Ji, Benjamin Kaduk, Kirill Khistyaev, Jaehoon Kim, Jihan Kim, Rollin A. King, Phil Klunzinger, Dmytro Kosenkov, Tim Kowalczyk,
Caroline M. Krauter, Ka Un Lao, Adele D. Laurent, Keith V. Lawler, Sergey V. Levchenko, Ching Yeh Lin, Fenglai Liu, Ester
Livshits, Rohini C. Lochan, Arne Luenser, Prashant Manohar, Samuel F. Manzer, Shan-Ping Mao, Narbe Mardirossian, Aleksandr
V. Marenich, Simon A. Maurer, Nicholas J. Mayhall, Eric Neuscamman, C. Melania Oana, Roberto Olivares-Amaya, Darragh P. O'Neill,
John A. Parkhill, Trilisa M. Perrine, Roberto Peverati, Alexander Prociuk, Dirk R. Rehn, Edina Rosta, Nicholas J. Russ, Shaama
M. Sharada, Sandeep Sharma, David W. Small, Alexander Sodt, Tamar Stein, David Stueck, Yu-Chuan Su, Alex J. W. Thom, Takashi
Tsuchimochi, Vitalii Vanovschi, Leslie Vogt, Oleg Vydrov, Tao Wang, Mark A. Watson, Jan Wenzel, Alec White, Christopher F.
Williams, Jun Yang, Sina Yeganeh, Shane R. Yost, Zhi-Qiang You, Igor Ying Zhang, Xing Zhang, Yan Zhao, Bernard R. Brooks,
Garnet K. L. Chan, Daniel M. Chipman, Christopher J. Cramer, William A. Goddard, Mark S. Gordon, Warren J. Hehre, Andreas
Klamt, Henry F. Schaefer, Michael W. Schmidt, C. David Sherrill, Donald G. Truhlar, Arieh Warshel, Xin Xu, Alan Aspuru-Guzik,
Roi Baer, Alexis T. Bell, Nicholas A. Besley, Jeng-Da Chai, Andreas Dreuw, Barry D. Dunietz, Thomas R. Furlani, Steven R.
Gwaltney, Chao-Ping Hsu, Yousung Jung, Jing Kong, Daniel S. Lambrecht, WanZhen Liang, Christian Ochsenfeld, Vitaly A. Rassolov,
Lyudmila V. Slipchenko, Joseph E. Subotnik, Troy Van Voorhis, John M. Herbert, Anna I. Krylov, Peter M. W. Gill, Martin Head-Gordon
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MOLECULAR PHYSICS |
113巻
2号
184から
215ページまで
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| 2014/10 |
Extended Moller-Plesset perturbation theory for dynamical and static correlations
Takashi Tsuchimochi, Troy Van Voorhis
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THE JOURNAL OF CHEMICAL PHYSICS |
141巻
16号
164117から
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| 2014/07 |
What Can Density Functional Theory Tell Us about Artificial Catalytic Water Splitting?
Michael G. Mavros, Takashi Tsuchimochi, Tim Kowalczyk, Alexandra McIsaac, Lee-Ping Wang, Troy Van Voorhis
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INORGANIC CHEMISTRY |
53巻
13号
6386から
6397ページまで
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| 2014/01 |
Analytic energy gradients for constrained DFT-configuration interaction
Benjamin Kaduk, Takashi Tsuchimochi, Troy Van Voorhis
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THE JOURNAL OF CHEMICAL PHYSICS |
140巻
|
|
| 2013/04 |
Excitation energies and Stokes shifts from a restricted open-shell Kohn-Sham approach
Tim Kowalczyk, Takashi Tsuchimochi, Po-Ta Chen, Laken Top, Troy Van Voorhis
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JOURNAL OF CHEMICAL PHYSICS |
138巻
16号
164101から
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|
| 2012/04 |
Projected Hartree？Fock theory
Carlos A. Jimenez-Hoyos, Thomas M. Henderson, Takashi Tsuchimochi, Gustavo E. Scuseria
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THE JOURNAL OF CHEMICAL PHYSICS |
136巻
16号
164109から
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| 2011/07 |
Constrained-pairing mean-field theory. V. Triplet pairing formalism
Jason K. Ellis, Carlos A. Jimenez-Hoyos, Thomas M. Henderson, Takashi Tsuchimochi, Gustavo E. Scuseria
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JOURNAL OF CHEMICAL PHYSICS |
135巻
3号
34112から
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| 2011/02 |
Constrained active space unrestricted mean-field methods for controlling spin-contamination
Takashi Tsuchimochi, Gustavo E. Scuseria
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JOURNAL OF CHEMICAL PHYSICS |
134巻
6号
64101から
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| 2010/10 |
Communication: ROHF theory made simple
Takashi Tsuchimochi, Gustavo E. Scuseria
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JOURNAL OF CHEMICAL PHYSICS |
133巻
14号
141102から
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| 2010/10 |
Constrained-pairing mean-field theory. IV. Inclusion of corresponding pair constraints and connection to unrestricted Hartree？Fock
theory
Takashi Tsuchimochi, Gustavo E. Scuseria
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THE JOURNAL OF CHEMICAL PHYSICS |
133巻
13号
134108から
|
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| 2010/01 |
Constrained-pairing mean-field theory. III. Inclusion of density functional exchange and correlation effects via alternative
densities
Takashi Tsuchimochi, Gustavo E. Scuseria, Andreas Savin
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JOURNAL OF CHEMICAL PHYSICS |
132巻
2号
24111から
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| 2009/10 |
Constrained-pairing mean-field theory. II. Exact treatment of dissociations to nondegenerate orbitals
Gustavo E. Scuseria, Takashi Tsuchimochi
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JOURNAL OF CHEMICAL PHYSICS |
131巻
16号
164119から
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| 2009/09 |
Strong correlations via constrained-pairing mean-field theory
Takashi Tsuchimochi, Gustavo E. Scuseria
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JOURNAL OF CHEMICAL PHYSICS |
131巻
12号
121102から
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| 2009/01 |
Density Functional Study on Core Ionization Spectra of Cytidine and Its Fragments
Thompson, Alexander, Saha, Saumitra, Wang, Feng, Tsuchimochi, Takashi, Nakata, Ayako, Imamura, Yutaka, Nakai, Hiromi
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Bulletin of the Chemical Society of Japan |
82巻
2号
187から
195ページまで
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| 2008/01 |
Application of the Sakurai-Sugiura projection method to core-excited-state calculation by time-dependent density functional
theory
Tsuchimochi, Takashi, Kobayashi, Masato, Nakata, Ayako, Imamura, Yutaka, Nakai, Hiromi
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Journal of Computational Chemistry |
29巻
14号
2311から
2316ページまで
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