Related papers: Analysis of divergent dynamics of exactly factoriz…
Nuclear density functional theory (DFT) is the only microscopic, global approach to the structure of atomic nuclei. It is used in numerous applications, from determining the limits of stability to gaining a deep understanding of the…
Reliable trajectory-based nonadiabatic quantum dynamics methods at the atomic level are critical for understanding many important processes in real systems. The paper reports latest progress of nonadiabatic field (NaF), a conceptually novel…
The Discrete Fourier Transform (DFT) is central to the analysis of uniformly sampled signals, yet many practical applications involve non-uniform sampling, requiring the Non-Uniform Discrete Fourier Transform (NUDFT). While quantum…
Density-functional theory (DFT) has revolutionized computer simulations in chemistry and material science. A faithful implementation of the theory requires self-consistent calculations. However, this effort involves repeatedly diagonalizing…
We describe a novel approach to subsystem decoherence without the usual tracing-out of the environment. The subsystem of focus is described entirely by a pure state evolving non-unitarily along a single classical trajectory of its…
The spread of the wave-function, or quantum uncertainty, is a key notion in quantum mechanics. At leading order, it is characterized by the quadratic moments of the position and momentum operators. These evolve and fluctuate independently…
We present a real-space formulation and higher-order finite-difference implementation of periodic Orbital-free Density Functional Theory (OF-DFT). Specifically, utilizing a local reformulation of the electrostatic and kernel terms, we…
To explore the applicability of orbital-free density functional theory (OF-DFT) in nuclear physics, we perform a systematic benchmark of 36 one-point kinetic energy density functionals, which are originally developed for electron systems in…
The dynamics of a quantum mechanical particle in a time-independent potential are found to contain many interesting phenomena. These are direct consequences of the (typical) existence of more than one time scale governing the problem. This…
Continuum states of the Dirac equation are calculated numerically for the electrostatic field generated by the charge distribution of an atomic nucleus. The behavior of the wave functions of an incoming electron with a given asymptotic…
Odd-diffusive systems are characterized by transverse responses and exhibit unconventional behaviors in interacting systems. To address the dynamical interparticle rearrangements in a minimal system, we here exactly solve the problem of two…
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…
The combined quantum electron-nuclear dynamics is often associated with the Born-Huang expansion of the molecular wave function and the appearance of nonadiabatic effects as a perturbation. On the other hand, native multicomponent…
Problems connected with non-Hamiltonian nature of low energy nucleon dynamics in the effective field theory (EFT) of nuclear forces is investigated by using the formalism of the generalized quantum dynamics (GQD) developed in [J. Phys. A,…
In the field of Energy Density Functionals (EDF) used in nuclear structure and dynamics, one of the unsolved issues is the stability of the functional. Numerical issues aside, some EDFs are unstable with respect to particular perturbations…
It is demonstrated that non-equilibrium vibrational effects are enhanced in molecular devices for which the effective potential for vibrations is sensitive to the charge state of the device. We calculate the electron tunneling current…
Generalization of Gaussian trial wave functions in quantum molecular dynamics models is introduced, which allows for long-range correlations characteristic for composite nuclear fragments. We demonstrate a significant improvement in the…
In this study, novel exact solutions of the Duffing equation with their phase portraits have been proposed and reasoned. It is shown that phase trajectories are initially elliptical and become distorted in the unstable area within the…
Non-adiabatic effects arising from electron-phonon interactions are often neglected within the Born-Oppenheimer (BO) approximation, which assumes that electronic states adjust instantaneously to nuclear motion. The exact factorization (EF)…
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…