Zobrazeno 1 - 10
of 20
pro vyhledávání: '"Merzuk Kaltak"'
Autor:
Feng Xu, Lijun Wu, Qingping Meng, Merzuk Kaltak, Jianping Huang, Jessica L. Durham, Marivi Fernandez-Serra, Litao Sun, Amy C. Marschilok, Esther S. Takeuchi, Kenneth J. Takeuchi, Mark S. Hybertsen, Yimei Zhu
Publikováno v:
Nature Communications, Vol 8, Iss 1, Pp 1-8 (2017)
Hollandite structured materials are potentially useful for battery technologies. Here the authors report the unusual lateral transport of lithium ions between lithiated silver manages oxide nanorods where the reaction fronts and kinetics are maintain
Externí odkaz:
https://doaj.org/article/792e3913400a4ccb99e2af05c63cbdd2
The optimized effective potential (OEP) method presents an unambiguous way to construct the Kohn-Sham potential corresponding to a given diagrammatic approximation for the exchange-correlation functional. The OEP from the random-phase approximation (
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::c3c93618c4633e3c862b5b3381e5d08b
Autor:
Merzuk Kaltak, Georg Kresse
Publikováno v:
Physical Review B. 101
We present a compressive sensing approach for the long standing problem of Matsubara summation in many-body perturbation theory. By constructing low-dimensional, almost isometric subspaces of the Hilbert space we obtain optimum imaginary time and fre
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::2e3e516f744ad222aaf74fd57360fe8f
https://doi.org/10.1103/physrevb.101.205145
https://doi.org/10.1103/physrevb.101.205145
Autor:
Yimei Zhu, Kenneth J. Takeuchi, Xiaobing Hu, Amy C. Marschilok, Lijun Wu, Qingping Meng, Esther S. Takeuchi, M. V. Fernandez-Serra, Jianping Huang, Merzuk Kaltak, Lei Wang, Mark S. Hybertsen
Publikováno v:
Chemistry of Materials. 30:6124-6133
Nanosized electrodes for Li-ion batteries typically display improved electrochemical properties, which are generally attributed to the reduced dimensionality for lithiation. However, the intriguing roles of surface defects and disorder associated wit
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::07f31533daca479d277db3c3005eff47
https://doi.org/10.1021/acs.chemmater.8b02575
https://doi.org/10.1021/acs.chemmater.8b02575
Autor:
Litao Sun, Jianping Huang, Feng Xu, Jessica L. Durham, Marivi Fernandez-Serra, Esther S. Takeuchi, Qingping Meng, Mark S. Hybertsen, Yimei Zhu, Amy C. Marschilok, Kenneth J. Takeuchi, Merzuk Kaltak, Lijun Wu
Publikováno v:
Nature Communications, Vol 8, Iss 1, Pp 1-8 (2017)
Nature Communications
Nature communications, vol 8, iss 1
Nature Communications
Nature communications, vol 8, iss 1
Multiple lithium-ion transport pathways and local phase changes upon lithiation in silver hollandite are revealed via in situ microscopy including electron diffraction, imaging and spectroscopy, coupled with density functional theory and phase field
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::5f3eafafbe0963b2faacf839365b0469
https://doaj.org/article/792e3913400a4ccb99e2af05c63cbdd2
https://doaj.org/article/792e3913400a4ccb99e2af05c63cbdd2
Publikováno v:
The Journal of Chemical Physics. 152:134103
Electronic correlation energies from the random-phase approximation converge slowly with respect to the plane wave basis set size. We study the conditions, under which a short-range local density functional can be used to account for the basis set in
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::301b3bc103646d0deef5b3676500161b
https://doi.org/10.1063/5.0002246
https://doi.org/10.1063/5.0002246
Publikováno v:
Physical Review B. 98
We present quasiparticle (QP) energies from fully self-consistent $GW$ (sc$GW$) calculations for a set of prototypical semiconductors and insulators within the framework of the projector-augmented wave methodology. To obtain converged results, both f
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::d6466769ceb73193ef33114079ca9eff
https://doi.org/10.1103/physrevb.98.155143
https://doi.org/10.1103/physrevb.98.155143
Publikováno v:
Physical Review Materials. 1
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::dfa2f6723591d2dfa9514814e03b83bf
https://doi.org/10.1103/physrevmaterials.1.075401
https://doi.org/10.1103/physrevmaterials.1.075401
Publikováno v:
Journal of Chemical Theory and Computation. 10:2498-2507
In this paper, we determine efficient imaginary frequency and imaginary time grids for second-order Møller-Plesset (MP) perturbation theory. The least-squares and Minimax quadratures are compared for periodic systems, finding that the Minimax quadra
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::0b99703aefc95979541d275eb29899a5
https://doi.org/10.1021/ct5001268
https://doi.org/10.1021/ct5001268
Publikováno v:
Physical Review B
The $G\phantom{\rule{0}{0ex}}W$ method is the standard method for predicting quasiparticle energies as measured in experimental photoemission spectroscopy. Until recently, routine $G\phantom{\rule{0}{0ex}}W$ calculations have been restricted to fairl
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::43b79d419fdfa63616e1f42df2f88843