Zobrazeno 1 - 10
of 629
pro vyhledávání: '"Gross, E. K. U."'
Publikováno v:
Physical Review Letters 133, 026301(2024)
We study the motion (translational, vibrational, and rotational) of a diatomic impurity immersed in an electron liquid and exposed to electronic current. An approach based on the linear response time-dependent density functional theory combined with
Externí odkaz:
http://arxiv.org/abs/2403.07081
DFT calculations yield useful ground-state energies and densities, while Green's function techniques (such as $GW$) are mostly used to produce spectral functions. From the Galitskii-Migdal formula, we extract the exchange-correlation of DFT directly
Externí odkaz:
http://arxiv.org/abs/2403.03364
Factoring a wave function into marginal and conditional factors partitions the subsystem kinetic energy into two terms. The first depends solely on the marginal wave function, through its gauge-covariant derivative, while the second depends on the qu
Externí odkaz:
http://arxiv.org/abs/2112.08694
Autor:
Agostini, Federica, Gross, E. K. U.
The exact factorization of the time-dependent electron-nuclear wavefunction has been employed successfully in the field of quantum molecular dynamics simulations for interpreting and simulating light-induced ultrafast processes. In this work, we summ
Externí odkaz:
http://arxiv.org/abs/2104.00738
Publikováno v:
Phys. Rev. Lett. 125, 256402 (2020)
We present a method which enables solid-state density functional theory calculations to be applied to systems of almost unlimited size. Computations of physical effects up to the micron length scale but which nevertheless depend on the microscopic de
Externí odkaz:
http://arxiv.org/abs/2008.12573
Accurately describing excited states within Kohn-Sham (KS) density functional theory (DFT), particularly those which induce ionization and charge transfer, remains a great challenge. Common exchange-correlation (xc) approximations are unreliable for
Externí odkaz:
http://arxiv.org/abs/2008.12029
Publikováno v:
Phys. Rev. B 102, 214508 (2020)
We extend the two leading methods for the \emph{ab initio} computational descrip tion of phonon-mediated superconductors, namely Eliashberg theory and density fu nctional theory for superconductors (SCDFT), to include plasmonic effects. Furth ermore,
Externí odkaz:
http://arxiv.org/abs/2007.12886
Autor:
Requist, Ryan, Gross, E. K. U.
Publikováno v:
Phys. Rev. Lett. 127, 116401 (2021)
A many-body wave function can be factorized in Fock space into a marginal amplitude describing a set of strongly correlated orbitals and a conditional amplitude for the remaining weakly correlated part. The marginal amplitude is the solution of a Sch
Externí odkaz:
http://arxiv.org/abs/1909.07933
The dissociation dynamics of diatomic molecules interacting with (near) optical laser pulses of different duration is investigated by an elaborate discussion of the electric field of the laser and by a direct solution of the time-dependent molecular
Externí odkaz:
http://arxiv.org/abs/1908.04586
Publikováno v:
Phys. Rev. Lett. 128, 113001, 2022
The recently developed exact factorization approach condenses all electronic effects on the nuclear subsystem into scalar and vector potentials that appear in an effective time dependent Schr\"{o}dinger equation. Starting from this equation, we deriv
Externí odkaz:
http://arxiv.org/abs/1908.04077