000089766 001__ 89766
000089766 005__ 20210902121708.0
000089766 0247_ $$2doi$$a10.1063/1.5142502
000089766 0248_ $$2sideral$$a117874
000089766 037__ $$aART-2020-117874
000089766 041__ $$aeng
000089766 100__ $$aTancogne-Dejean, N.
000089766 245__ $$aOctopus, a computational framework for exploring light-driven phenomena and quantum dynamics in extended and finite systems
000089766 260__ $$c2020
000089766 5060_ $$aAccess copy available to the general public$$fUnrestricted
000089766 5203_ $$aOver the last few years, extraordinary advances in experimental and theoretical tools have allowed us to monitor and control matter at short time and atomic scales with a high degree of precision. An appealing and challenging route toward engineering materials with tailored properties is to find ways to design or selectively manipulate materials, especially at the quantum level. To this end, having a state-of-the-art ab initio computer simulation tool that enables a reliable and accurate simulation of light-induced changes in the physical and chemical properties of complex systems is of utmost importance. The first principles real-space-based Octopus project was born with that idea in mind, i.e., to provide a unique framework that allows us to describe non-equilibrium phenomena in molecular complexes, low dimensional materials, and extended systems by accounting for electronic, ionic, and photon quantum mechanical effects within a generalized time-dependent density functional theory. This article aims to present the new features that have been implemented over the last few years, including technical developments related to performance and massive parallelism. We also describe the major theoretical developments to address ultrafast light-driven processes, such as the new theoretical framework of quantum electrodynamics density-functional formalism for the description of novel light-matter hybrid states. Those advances, and others being released soon as part of the Octopus package, will allow the scientific community to simulate and characterize spatial and time-resolved spectroscopies, ultrafast phenomena in molecules and materials, and new emergent states of matter (quantum electrodynamical-materials).
000089766 536__ $$9info:eu-repo/grantAgreement/EC/H2020/694097/EU/Quantum Spectroscopy: exploring new states of matter out of equilibrium/QSpec-NewMat$$9This project has received funding from the European Union’s Horizon 2020 research and innovation program under grant agreement No H2020 694097-QSpec-NewMat
000089766 540__ $$9info:eu-repo/semantics/openAccess$$aby$$uhttp://creativecommons.org/licenses/by/3.0/es/
000089766 590__ $$a3.488$$b2020
000089766 591__ $$aPHYSICS, ATOMIC, MOLECULAR & CHEMICAL$$b9 / 37 = 0.243$$c2020$$dQ1$$eT1
000089766 591__ $$aCHEMISTRY, PHYSICAL$$b81 / 162 = 0.5$$c2020$$dQ2$$eT2
000089766 592__ $$a1.071$$b2020
000089766 593__ $$aMedicine (miscellaneous)$$c2020$$dQ1
000089766 593__ $$aPhysics and Astronomy (miscellaneous)$$c2020$$dQ1
000089766 593__ $$aPhysical and Theoretical Chemistry$$c2020$$dQ1
000089766 655_4 $$ainfo:eu-repo/semantics/article$$vinfo:eu-repo/semantics/publishedVersion
000089766 700__ $$aOliveira, M.J.T.
000089766 700__ $$aAndrade, X.
000089766 700__ $$aAppel, H.
000089766 700__ $$aBorca, C.H.
000089766 700__ $$aLe Breton, G.
000089766 700__ $$aBuchholz, F.
000089766 700__ $$0(orcid)0000-0002-9253-7926$$aCastro, A.$$uUniversidad de Zaragoza
000089766 700__ $$aCorni, S.
000089766 700__ $$aCorrea, A.A.
000089766 700__ $$aDe Giovannini, U.
000089766 700__ $$aDelgado, A.
000089766 700__ $$aEich, F.G.
000089766 700__ $$aFlick, J.
000089766 700__ $$aGil, G.
000089766 700__ $$0(orcid)0000-0002-6662-5471$$aGomez, A.
000089766 700__ $$aHelbig, N.
000089766 700__ $$aHübener, H.
000089766 700__ $$aJestädt, R.
000089766 700__ $$aJornet-Somoza, J.
000089766 700__ $$aLarsen, A.H.
000089766 700__ $$aLebedeva, I.V.
000089766 700__ $$aLüders, M.
000089766 700__ $$aMarques, M.A.L.
000089766 700__ $$aOhlmann, S.T.
000089766 700__ $$aPipolo, S.
000089766 700__ $$aRampp, M.
000089766 700__ $$aRozzi, C.A.
000089766 700__ $$aStrubbe, D.A.
000089766 700__ $$aSato, S.A.
000089766 700__ $$aSchäfer, C.
000089766 700__ $$aTheophilou, I.
000089766 700__ $$aWelden, A.
000089766 700__ $$aRubio, A.
000089766 7102_ $$12004$$2405$$aUniversidad de Zaragoza$$bDpto. Física Teórica$$cÁrea Física Teórica
000089766 773__ $$g152, 12 (2020), 124119 [32 pp.]$$pJ. chem. phys.$$tJournal of Chemical Physics$$x0021-9606
000089766 8564_ $$s4203885$$uhttps://zaguan.unizar.es/record/89766/files/texto_completo.pdf$$yVersión publicada
000089766 8564_ $$s349761$$uhttps://zaguan.unizar.es/record/89766/files/texto_completo.jpg?subformat=icon$$xicon$$yVersión publicada
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000089766 951__ $$a2021-09-02-09:18:40
000089766 980__ $$aARTICLE