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Generalized Pauli conditions on the spectra of one-electron reduced density matrices of atoms and molecules

Autor: Chakraborty, Romit, Mazziotti, David A.

Publikováno v: R. Chakraborty and D. A. Mazziotti, Phys. Rev. A 89, 042505 (2014)

The Pauli exclusion principle requires the spectrum of the occupation numbers of the one-electron reduced density matrix (1-RDM) to be bounded by one and zero. However, for a 1-RDM from a wave function, there exist additional conditions on the spectr

Externí odkaz: http://arxiv.org/abs/1404.5223

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Software for the frontiers of quantum chemistry: An overview of developments in the Q-Chem 5 package

Autor: Epifanovsky, Evgeny, Gilbert, Andrew TB, Feng, Xintian, Lee, Joonho, Mao, Yuezhi, Mardirossian, Narbe, Pokhilko, Pavel, White, Alec F, Coons, Marc P, Dempwolff, Adrian L, Gan, Zhengting, Hait, Diptarka, Horn, Paul R, Jacobson, Leif D, Kaliman, Ilya, Kussmann, Jörg, Lange, Adrian W, Lao, Ka Un, Levine, Daniel S, Liu, Jie, McKenzie, Simon C, Morrison, Adrian F, Nanda, Kaushik D, Plasser, Felix, Rehn, Dirk R, Vidal, Marta L, You, Zhi-Qiang, Zhu, Ying, Alam, Bushra, Albrecht, Benjamin J, Aldossary, Abdulrahman, Alguire, Ethan, Andersen, Josefine H, Athavale, Vishikh, Barton, Dennis, Begam, Khadiza, Behn, Andrew, Bellonzi, Nicole, Bernard, Yves A, Berquist, Eric J, Burton, Hugh GA, Carreras, Abel, Carter-Fenk, Kevin, Chakraborty, Romit, Chien, Alan D, Closser, Kristina D, Cofer-Shabica, Vale, Dasgupta, Saswata, de Wergifosse, Marc, Deng, Jia, Diedenhofen, Michael, Do, Hainam, Ehlert, Sebastian, Fang, Po-Tung, Fatehi, Shervin, Feng, Qingguo, Friedhoff, Triet, Gayvert, James, Ge, Qinghui, Gidofalvi, Gergely, Goldey, Matthew, Gomes, Joe, González-Espinoza, Cristina E, Gulania, Sahil, Gunina, Anastasia O, Hanson-Heine, Magnus WD, Harbach, Phillip HP, Hauser, Andreas, Herbst, Michael F, Hernández Vera, Mario, Hodecker, Manuel, Holden, Zachary C, Houck, Shannon, Huang, Xunkun, Hui, Kerwin, Huynh, Bang C, Ivanov, Maxim, Jász, Ádám, Ji, Hyunjun, Jiang, Hanjie, Kaduk, Benjamin, Kähler, Sven, Khistyaev, Kirill, Kim, Jaehoon, Kis, Gergely, Klunzinger, Phil, Koczor-Benda, Zsuzsanna, Koh, Joong Hoon, Kosenkov, Dimitri, Koulias, Laura, Kowalczyk, Tim, Krauter, Caroline M, Kue, Karl, Kunitsa, Alexander, Kus, Thomas, Ladjánszki, István, Landau, Arie, Lawler, Keith V, Lefrancois, Daniel, Lehtola, Susi

Publikováno v: The Journal of chemical physics, vol 155, iss 8

This article summarizes technical advances contained in the fifth major release of the Q-Chem quantum chemistry program package, covering developments since 2015. A comprehensive library of exchange-correlation functionals, along with a suite of corr

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=dedup_wf_001::48ddd67a3cba7ebdb2f120e03f9757c6
https://escholarship.org/uc/item/8104w62b

Ambient-Temperature Hydrogen Storage via Vanadium(II)-Dihydrogen Complexation in a Metal-Organic Framework

Autor: Jaramillo, David E, Jiang, Henry ZH, Evans, Hayden A, Chakraborty, Romit, Furukawa, Hiroyasu, Brown, Craig M, Head-Gordon, Martin, Long, Jeffrey R

Publikováno v: Journal of the American Chemical Society, vol 143, iss 16

The widespread implementation of H2 as a fuel is currently hindered by the high pressures or cryogenic temperatures required to achieve reasonable storage densities. In contrast, the realization of materials that strongly and reversibly adsorb hydrog

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=od_______325::e96ccbe5a99c89d7018339647620fbf4
https://escholarship.org/uc/item/6776d9gk