相关论文: Electronic non-adiabatic states
Long-range Rydberg molecules are typically bound in wells formed in their oscillatory potential energy curves. In alkaline Rydberg molecules, bound vibrational states exist even when these potential wells are disrupted by level repulsion…
We investigate the linear and non-linear optical response of two-dimensional (2D) interacting electron fluids confined by a strong non-parabolic potential. We show that such fluids may exhibit higher-harmonic spectra under realistic…
We demonstrate that the molecular Berry phase and the corresponding non-analyticity in the electronic Born-Oppenheimer wavefunction is, in general, not a true topological feature of the exact solution of the full electron-nuclear…
The accurate computation of non-linear optical properties (NLOPs) in large polymers requires accounting for electronic correlation effects with a reasonable computational cost. The Random Phase Approximation (RPA) used in the adiabatic…
Pauli paramagnetic susceptibility $\chi$ is unaffected by the electron-phonon interaction in the Migdal-Eliashberg context. Fullerene compounds however do not fulfill the adiabatic assumption of Migdal's theorem and nonadiabatic effects are…
Ab initio modeling of conical intersection dynamics is crucial for various photochemical, photophysical, and biological processes. However, adiabatic electronic states obtained from electronic structure computations involve random phases,…
We introduce non-adiabatic semiclassical dressed states for a quantum system interacting with an electromagnetic field of variable amplitude and phase, and presence of dumping. We also introduce a generalized adiabatic condition, which…
This Review is devoted to the presentation of the exact factorization as a framework employed to study a variety of quantum-mechanical many-body problems. Since its original formulation in the 70s, the main applications of the exact…
Processes related to electronically excited states are central in many areas of science, however accurately determining excited-state energies remains a major challenge in theoretical chemistry. Recently, higher energy stationary states of…
We present an alternative one-electron equation for resolving many-electron problem to one-electron approximation and including the exchange and correlation effects in an analytical way, thereby fulfilling the requirements for ab initio…
We demonstrate that a conditional wavefunction theory enables a unified and efficient treatment of the equilibrium structure and nonadiabatic dynamics of correlated electron-ion systems. The conditional decomposition of the many-body…
Real-time simulations of laser-driven electron dynamics contain information about molecular optical properties through all orders in response theory. These properties can be extracted by assuming convergence of the power series expansion of…
The description of the electron wavefunctions in atoms is generalized to the fractional Fourier series. This method introduces a continuous and infinite number of chirp basis sets with linear variation of the frequency to expand the…
We investigate a spin-boson inspired model of electron transfer, where the diabatic coupling is given by a position-dependent phase, exp(iWx). We consider both equilibrium and nonequilibrium initial conditions. We show that, for this model,…
We consider an implementation of the adiabatic spin dynamics approach in a tight-binding description of the electronic structure. The adiabatic approximation for spin-degrees of freedom assumes that the faster electronic degrees of freedom…
We develop a unified quantum geometric framework to understand reactive quantum dynamics. The critical roles of the quantum geometry of adiabatic electronic states in both adiabatic and non-adiabatic quantum dynamics are unveiled. A…
We propose a model of ion-electron plasma (or nucleus-electron plasma) that accounts for the electronic structure around nuclei (i.e. ion structure) as well as for ion-ion correlations. The model equations are obtained through the…
We present a novel semiclassical phase-space surface hopping approach that goes beyond the Born-Oppenheimer approximation and all existing surface hopping formalisms. We demonstrate that working with a correct phase-space electronic…
We introduce an orbital free electron density functional approximation based on alchemical perturbation theory. Given convergent perturbations of a suitable reference system, the accuracy of popular self-consistent Kohn-Sham density…
The leading nonadiabatic corrections to rovibrational levels of a diatomic molecule are expressed in terms of three functions of internuclear distance: corrections to the adiabatic potential, the effective nuclear mass, and the effective…