Zobrazeno 1 - 10
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pro vyhledávání: '"Lacombe, Lionel"'
Autor:
Lacombe, Lionel, Maitra, Neepa T.
Publikováno v:
NPJ Computational Materials vol 9, 124 (2023)
Time-dependent density functional theory continues to draw a large number of users in a wide range of fields exploring myriad applications involving electronic spectra and dynamics. Although in principle exact, the predictivity of the calculations is
Externí odkaz:
http://arxiv.org/abs/2302.11366
The time-dependent exchange-correlation potential has an unusual task in directing fictitious non-interacting electrons to move with exactly the same probability density as true interacting electrons. This has intriguing implications for its structur
Externí odkaz:
http://arxiv.org/abs/2205.03691
Simulating photon dynamics in strong light-matter coupling situations via classical trajectories is proving to be powerful and practical. Here we analyze the performance of the approach through the lens of the exact factorization approach. Since the
Externí odkaz:
http://arxiv.org/abs/2111.11957
Autor:
Lacombe, Lionel, Maitra, Neepa T.
Simulating electron-ion dynamics using time-dependent density functional theory within an Ehrenfest dynamics scheme can be done in two ways that are in principle exact and identical: propagating time-dependent electronic Kohn-Sham equations or propag
Externí odkaz:
http://arxiv.org/abs/2106.13752
Publikováno v:
Phys. Rev. A 104, 032821 (2021)
By inverting the time-dependent Kohn-Sham equation for a numerically exact dynamics of the helium atom, we show that the dynamical step and peak features of the exact correlation potential found previously in one-dimensional models persist for real t
Externí odkaz:
http://arxiv.org/abs/2105.08656
The exact time-dependent potential energy surface driving the nuclear dynamics was recently shown to be a useful tool to understand and interpret the coupling of nuclei, electrons, and photons, in cavity settings. Here we provide a detailed analysis
Externí odkaz:
http://arxiv.org/abs/2011.14835
The standard description of cavity-modified molecular reactions typically involves a single (resonant) mode, while in reality the quantum cavity supports a range of photon modes. Here we demonstrate that as more photon modes are accounted for, physic
Externí odkaz:
http://arxiv.org/abs/2001.07330
Autor:
Lacombe, Lionel, Maitra, Neepa T.
Publikováno v:
Phys. Rev. Lett. 124, 206401 (2020)
We present a quantum electronic embedding method derived from the exact factorization approach to calculate static properties of a many-electron system. The method is exact in principle but the practical power lies in utilizing input from a low-level
Externí odkaz:
http://arxiv.org/abs/1909.07416
Publikováno v:
Phys. Rev. Lett. 123, 083201 (2019)
We find and analyze the exact time-dependent potential energy surface driving the proton motion for a model of cavity-induced suppression of proton-coupled electron-transfer. We show how, in contrast to the polaritonic surfaces, its features directly
Externí odkaz:
http://arxiv.org/abs/1906.02651
The exact factorization (EF) approach to coupled electron-ion dynamics recasts the time-dependent molecular Schr\"odinger equation as two coupled equations, one for the nuclear wavefunction and one for the conditional electronic wavefunction. The pot
Externí odkaz:
http://arxiv.org/abs/1901.11216