Nature of spiral state and absence of electric polarisation in Sr-doped YBaCuFeO5 revealed by first-principle study

Autor: Dibyendu Dey, S. Nandy, T. Maitra, C. S. Yadav, A. Taraphder

Publikováno v: Scientific Reports, Vol 8, Iss 1, Pp 1-9 (2018)

Abstract Experimental results on YBaCuFeO5, in its incommensurate magnetic phase, appear to disagree on its ferroelectric response. Ambiguity exists on the nature of the spiral magnetic state too. Using first-principles density functional theory (DFT

Externí odkaz: https://doaj.org/article/11b7335bb6664a6890b9cd4b821aad9a

Bipartite entanglement via distance between the states in a one dimensional spin 1/2 dimer copper acetate monohydrate

Autor: S Athira, Saulo L L Silva, Probal Nag, Sushma Lakshmi, Sharath Kumar C, Debendra Prasad Panda, Sayan Das, Sarita Rajput, Andrews P Alex, A Sundaresan, Sivaranjana Reddy Vennapusa, T Maitra, D Jaiswal-Nagar

Publikováno v: New Journal of Physics, Vol 25, Iss 10, p 103002 (2023)

In this paper, we used a theoretical measure known as distance between the states, $\mathcal{E}(\rho_e)$ , to determine the bipartite entanglement of a one dimensional magnetic dimer system. The calculation was compared with the well-known entangleme

Externí odkaz: https://doaj.org/article/cfc87ffaa2104959b861adba995f4482

Structural and magnetic properties of LaVO3 - Absence of anomalous diamagnetism

Autor: M. Anas, Anil Jain, Mukul Gupta, Archna Sagdeo, S.M. Yusuf, T. Maitra, V.K. Malik

Publikováno v: Ceramics International. 49:9672-9680

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_________::55c70455e725e882c4dfa0d3aae5b579
https://doi.org/10.1016/j.ceramint.2022.11.138

Energy-conserving coupled trajectory mixed quantum–classical dynamics

Autor: Evaristo Villaseco Arribas, Neepa T. Maitra

Publikováno v: The Journal of Chemical Physics. 158

The coupled-trajectory mixed quantum classical method (CTMQC), derived from the exact factorization approach, has successfully predicted photo-chemical dynamics in a number of interesting molecules, capturing population transfer and decoherence from

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::241ac4853241487010dccf731141407a
https://doi.org/10.1063/5.0149116

DFT exchange: sharing perspectives on the workhorse of quantum chemistry and materials science

Autor: Andrew M. Teale, Trygve Helgaker, Andreas Savin, Carlo Adamo, Bálint Aradi, Alexei V. Arbuznikov, Paul W. Ayers, Evert Jan Baerends, Vincenzo Barone, Patrizia Calaminici, Eric Cancès, Emily A. Carter, Pratim Kumar Chattaraj, Henry Chermette, Ilaria Ciofini, T. Daniel Crawford, Frank De Proft, John F. Dobson, Claudia Draxl, Thomas Frauenheim, Emmanuel Fromager, Patricio Fuentealba, Laura Gagliardi, Giulia Galli, Jiali Gao, Paul Geerlings, Nikitas Gidopoulos, Peter M. W. Gill, Paola Gori-Giorgi, Andreas Görling, Tim Gould, Stefan Grimme, Oleg Gritsenko, Hans Jørgen Aagaard Jensen, Erin R. Johnson, Robert O. Jones, Martin Kaupp, Andreas M. Köster, Leeor Kronik, Anna I. Krylov, Simen Kvaal, Andre Laestadius, Mel Levy, Mathieu Lewin, Shubin Liu, Pierre-François Loos, Neepa T. Maitra, Frank Neese, John P. Perdew, Katarzyna Pernal, Pascal Pernot, Piotr Piecuch, Elisa Rebolini, Lucia Reining, Pina Romaniello, Adrienn Ruzsinszky, Dennis R. Salahub, Matthias Scheffler, Peter Schwerdtfeger, Viktor N. Staroverov, Jianwei Sun, Erik Tellgren, David J. Tozer, Samuel B. Trickey, Carsten A. Ullrich, Alberto Vela, Giovanni Vignale, Tomasz A. Wesolowski, Xin Xu, Weitao Yang

Publikováno v: Physical Chemistry Chemical Physics
Physical chemistry, chemical physics 24(47), 28700-28781 (2022). doi:10.1039/D2CP02827A
Physical chemistry chemical physics, 2022, Vol.24(47), pp.28700-28781 [Peer Reviewed Journal]
Teale, A M, Helgaker, T, Savin, A, Adamo, C, Aradi, B, Arbuznikov, A V, Ayers, P W, Baerends, E J, Barone, V, Calaminici, P, Cancès, E, Carter, E A, Chattaraj, P K, Chermette, H, Ciofini, I, Crawford, T D, De Proft, F, Dobson, J F, Draxl, C, Frauenheim, T, Fromager, E, Fuentealba, P, Gagliardi, L, Galli, G, Gao, J, Geerlings, P, Gidopoulos, N, Gill, P M W, Gori-Giorgi, P, Görling, A, Gould, T, Grimme, S, Gritsenko, O, Jensen, H J A, Johnson, E R, Jones, R O, Kaupp, M, Köster, A M, Kronik, L, Krylov, A I, Kvaal, S, Laestadius, A, Levy, M, Lewin, M, Liu, S, Loos, P F, Maitra, N T, Neese, F, Perdew, J P, Pernal, K, Pernot, P, Piecuch, P, Rebolini, E, Reining, L, Romaniello, P, Ruzsinszky, A, Salahub, D R, Scheffler, M, Schwerdtfeger, P, Staroverov, V N, Sun, J, Tellgren, E, Tozer, D J, Trickey, S B, Ullrich, C A, Vela, A, Vignale, G, Wesolowski, T A, Xu, X & Yang, W 2022, ' DFT exchange: sharing perspectives on the workhorse of quantum chemistry and materials science ', Physical Chemistry Chemical Physics, vol. 24, no. 47, pp. 28700-28781 . https://doi.org/10.1039/d2cp02827a
Physical Chemistry Chemical Physics, 2022, ⟨10.1039/D2CP02827A⟩

In this paper, the history, present status, and future of density-functional theory (DFT) is informally reviewed and discussed by 70 workers in the field, including molecular scientists, materials scientists, method developers and practitioners. The

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::296d84e7ec2aabfb5c8e2a85f197cdb2
https://hdl.handle.net/21.11116/0000-000C-06E3-D21.11116/0000-000C-06E5-B