相关论文: Shedding Light on Correlated Electron-Photon State…
The exact factorization approach, originally developed for electron-nuclear dynamics, is extended to light-matter interactions within the dipole approximation. This allows for a Schrodinger equation for the photonic wavefunction, in which…
It was recently shown that the exact factorization of the electron-nuclear wavefunction allows the construction of a Schr\"odinger equation for the electronic system, in which the potential contains exactly the effect of coupling to the…
We employ the exact factorization of a multi-component wavefunction to analyze the dynamics of interacting photons, electrons and nuclei. We consider physical situations emerging in the regime of strong coupling between light excitations…
We present an exact single-electron picture that describes the correlated electron dynamics in strong laser fields. Our approach is based on the factorization of the electronic wavefunction as a product of a marginal and a conditional…
It was recently shown that the exact potential driving the electron's dynamics in enhanced ionization of H$_2^+$ can have large contributions arising from dynamical electron-nuclear correlation, going beyond what any electrostatics-based…
For certain correlated electron-photon systems we construct the exact density-to-potential maps, which are the basic ingredients of a density-functional reformulation of coupled matter-photon problems. We do so for numerically exactly…
There are different ways to obtain an exact one-electron theory for a many-electron system, and the exact electron factorization (EEF) is one of them. In the EEF, the Schr\"odinger equation for one electron in the environment of other…
Modeling the dynamics of non-bound states in molecules requires an accurate description of how electronic motion affects nuclear motion and vice-versa. The exact factorization (XF) approach offers a unique perspective, in that it provides…
The exact factorization approach has led to the development of new mixed quantum-classical methods for simulating coupled electron-ion dynamics. We compare their performance for dynamics when more than two electronic states are occupied at…
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…
Density functional theory is generalized to incorporate electron-phonon coupling. A Kohn-Sham equation yielding the electronic density $n_U(\mathbf{r})$, a conditional probability density depending parametrically on the phonon normal mode…
We develop a novel approach to the coupled motion of electrons and ions that focuses on the dynamics of the electronic subsystem. Usually the description of electron dynamics involves an electronic Schr\"odinger equation where the nuclear…
The theoretical and computational description of materials properties is a task of utmost scientific and technological importance. A first-principles description of electron-electron interactions poses an immense challenge that is usually…
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…
In this article we present the exact representation of a fully correlated electronic wavefunction as the single-particle basis approaches completeness. It consists of a half-infinite chain of matrices of exponentially increasing size. The…
Electron-photon quantum entanglement in an electron microscope paves the way for a new quantum platform, enabling the integration of quantum functionalities into electron microscopy and opening opportunities for quantum imaging and quantum…
We identify peak and valley structures in the exact exchange-correlation potential of time-dependent density functional theory that are crucial for time-resolved electron scattering in a model one-dimensional system. These structures are…
The density-functional approach to quantum electrodynamics is extending traditional density-functional theory and opens the possibility to describe electron-photon interactions in terms of effective Kohn-Sham potentials. In this work, we…
We introduce a simple scheme to efficiently compute photon exchange-correlation contributions due to the coupling to transversal photons as formulated in the newly developed quantum-electrodynamical density functional theory (QEDFT). Our…
In this work, we illustrate the recently introduced concept of the cavity Born-Oppenheimer approximation for correlated electron-nuclear-photon problems in detail. We demonstrate how an expansion in terms of conditional electronic and…