相关论文: Nonadiabatic corrections to the wave function and …

This work presents a detailed description of the thermochemical non-equilibrium dissociation of diatomic molecules, and applies this theory to the case of $\rm H_2$ dissociation. The master equations are used to derive corresponding…

We calculated all 2967 even and odd bound states of the adiabatic ground state of NO_2, using a modification of the ab initio potential energy surface of Leonardi et al. [J. Chem. Phys. 105, 9051 (1996)]. The calculation was performed by…

We analyze the influence of a dissipative environment on geometric phases in a quantum system subject to non-adiabatic evolution. We find dissipative contributions to the acquired phase and modification of dephasing, considering the cases…

We present calculations of the correlation energies of crystalline solids and isolated systems within the adiabatic-connection fluctuation-dissipation formulation of density-functional theory. We perform a quantitative comparison of a set…

The nonadiabatic photodissociation dynamics of alkali halide molecules excited by a femtosecond laser pulse in the gas phase are investigated theoretically, and it is shown that the population of the photoexcited molecules exhibits…

Every physical regime is some sort of approximation of reality. One lesser-known realm that is the semiquantal regime, which may be used to describe systems with both classical and quantum subcomponents. In the present review, we discuss…

Adiabatic invariants are introduced and shown to provide an approximate second integral of motion for the non-integrable Dicke model, in the energy region where the system exhibits a regular dynamics. This low-energy region is always…

Nonadiabatic effects that arise from the concerted motion of electrons and atoms at comparable energy and time scales are omnipresent in thermal and light-driven chemistry at metal surfaces. Excited (hot) electrons can measurably affect…

The standard wave function approach for the treatment of neutrino oscillations fails in situations where quantum ensembles at a finite temperature with or without an interacting background plasma are encountered. As a first step to treat…

Electronic structure methods for accurate calculation of molecular properties have a high cost that grows steeply with the problem size, therefore, it is helpful to have the underlying atomic basis functions that are less in number but of…

While the hydrogen molecular ion is the simplest molecule in nature and very well studied in all of its properties, it remains an interesting system to use for explorations of fundamental questions. One such question treated in this study…

A nonperturbative correction to the thermal nucleation rate of critical bubbles in a first order phase transition is estimated. The correction originates from large-amplitude fluctuations which may be present before the transition occurs.…

Nonadiabatic molecular dynamics (NAMD) is widely used to describe hot electron relaxation and nonradiative recombination processes, but high computational costs limit its application to large supercells. Here, we implement a nonadiabatic…

Deviations from kinetic equilibrium of massive particles caused by the universe expansion are calculated analytically in the Boltzmann approximation. For the case of an energy independent amplitude of elastic scattering, an exact partial…

This work provides a self-consistent extension of the recently proposed density-based basis-set correction method for wave-function electronic-structure calculations [J. Chem. Phys. 149, 194301 (2018)]. In contrast to the previously used…

For slow--fast quantum systems, we compute first corrections to the quantum action and to the effective slow Hamiltonian.

We show that the energy levels predicted by a 1/N-expansion method for an N-dimensional Hydrogen atom in a spherical potential are always lower than the exact energy levels but monotonically converge towards their exact eigenstates for…

Noncommutative space which is rotationally invariant is considered. The hydrogen atom is studied in this space. We exactly find the leading term in the asymptotic expansion of the corrections to the $ns$ energy levels over the small…

In radiation damage cascade displacement spikes ions and electrons can reach very high temperatures and be out of thermal equilibrium. Correct modelling of cascades with molecular dynamics should allow for the non-adiabatic exchange of…

It is well known that any cyclic solution of a spin 1/2 neutral particle moving in an arbitrary magnetic field has a nonadiabatic geometric phase proportional to the solid angle subtended by the trace of the spin. For neutral particles with…