Related papers: Exact factorization of a many-body wavefunction be…
We combine the recently developed many-body Green's function theory for electrons and nuclei with the exact factorization of the wave function. The existing Born-Oppenheimer Green's functions are shown to be special cases of our exact…
The Exact Factorization (EF) theory aims at the separation of the nuclear and electronic degrees of freedom in the many-body (MB) quantum mechanical problem. Being formally equivalent to the solution of the MB Schr\"{o}dinger equation, EF…
We propose a procedure to analyze the relation between the exact factorization of the electron-nuclear wave function and the Born-Oppenheimer approximation. We define the adiabatic limit as the limit of infinite nuclear mass. To this end,…
The thorough treatment of electron-lattice interactions from first principles is one of the main goals in condensed matter physics. While the commonly applied adiabatic Born-Oppenheimer approximation is sufficient for describing many…
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…
The quantum dynamics of electron-nuclear systems is analyzed from the perspective of the exact factorization of the wavefunction, with the aim of defining gauge invariant equations of motion for both the nuclei and the electrons. For pure…
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…
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…
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…
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…
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…
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…
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…
Fromager and Lasorne [Electron. Struct. 6 025002 (2024)] have recently derived an in-principle exact Kohn-Sham density functional theory (KS-DFT) of electrons and nuclei, where the nuclear density and the (so-called conditional) electronic…
We propose mixed quantum-classical equations of motion that unify electronic coherence and phase evolution simultaneously within the exact factorization framework. Our derivation shows that incorporating the second-order electron-nuclear…
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…
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 framework is extended and utilized to introduce the electronic-states of correlated electron-photon systems. The formal definitions of an exact scalar potential and an exact vector potential that account for the…
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.…
We develop an analytical technique to derive explicit forms of thermodynamical quantities within the asymptotic approach to non-extensive quantum distribution functions. Using it, we find an expression for the number of particles in a boson…