Related papers: Extended Born-Oppenheimer equation for tri-state s…
We investigate the geometrical phase associated to the Schr\"odinger equation in a three level system in Stimulated Raman Adiabatic Passage (STIRAP). We solve explicitly a dual model, in which the pulses are applied in the counterintuitive…
The RSE Born Approximation is a new scattering formula in Physics, it allows the calculation of strong scattering at all frequencies via the Fourier transform of the scattering potential and Resonant-states. In this paper I apply the RSE…
We propose a procedure to identify and classify genuine tripartite entanglement in pure 3-qubit states via the Activated Bipartite Entanglement (ABE), which is defined here as the difference between the Entanglement of Assistance and the…
Incorporating nuclear quantum effects into nonadiabatic dynamics remains a significant challenge. Herein we introduce new nonadiabatic dynamics approaches based on the recently developed constrained nuclear-electronic orbital (CNEO) theory.…
We formulate a time-dependent density functional theory for the coupled dynamics of electrons and nuclei that goes beyond the Born-Oppenheimer (BO) approximation. We prove that the time-dependent marginal nuclear probability density…
We propose an extension of the Schr\"odinger equation for a quantum system interacting with environment. This equation describes dynamics of auxiliary wave-functions $\mathbf{m}$, from which the system density matrix can be reconstructed as…
The spectra (rotational, rotation-vibrational or electronic) of diatomic molecules due to transitions involving only closed-shell ($^1\Sigma$) electronic states follow very regular, simple patterns and their theoretical analysis is usually…
We develop a density matrix formalism to describe coupled electron-nuclear dynamics. To this end we introduce an effective Hamiltonian formalism that describes electronic transitions and small (quantum) nuclear fluctuations along a…
We present a general method for studying coupled qubits driven by adiabatically changing external parameters. Extended calculations are provided for a two-bit Hamiltonian whose eigenstates can be used as logical states for a quantum CNOT…
The impact of residual electron correlation beyond the equation-of-motion coupled-cluster singles and doubles approximation (EOM-CCSD) on positions and widths of electronic resonances is investigated. To establish a method that accomplishes…
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…
A recently developed expansion method for analytically solving the ground states of strongly coupling Schr\"odinger equations by Friedberg, Lee and Zhao is extended to excited states and applied to the pedagogically important problems of…
Bound states of dipole-bound negative anions are studied by using a non-adiabatic pseudopotential method and the Berggren expansion involving bound states, decaying resonant states, and non-resonant scattering continuum. The method is…
The choice of the electronic representation in on-the-fly quantum dynamics is crucial. The adiabatic representation is appealing since adiabatic states are readily available from quantum chemistry packages. The nuclear wavepackets are then…
We demonstrate that the Schr\"odinger equation for two electrons on a ring, which is the usual paradigm to model quantum rings, is solvable in closed form for particular values of the radius. We show that both polynomial and irrational…
Accurate description of nonadiabatic dynamics of molecules at metal surfaces involving electron transfer has been a longstanding challenge for theory. Here, we tackle this problem by first constructing high-dimensional neural network…
The discrete variable local diabatic representation (LDR) provides a divergence-free framework for exact conical intersection dynamics simulation. In this work, we investigate the convergence with respect to the number of "nuclear" grid…
We study the properties of static and rotating neutron stars adopting non-relativistic equations of state (EOS) for asymmetric nuclear matter based on the Brueckner-Hartree-Fock (BHF) scheme. The BHF calculation, with the continuous choice…
Non-adiabatic molecular phenomena, arising from the breakdown of the Born-Oppenheimer approximation, govern the fate of virtually all photo-physical and photochemical processes and limit the quantum efficiency of molecules and other…
In a time-orbiting-potential magnetic trap the neutral atoms are confined by means of an inhomogeneous magnetic field superimposed to an uniform rotating one. We perform an analytic study of the atomic motion by taking into account the…