Related papers: Energy-dependent frame transformation theory for d…
Density Functional Theory (DFT) is one of the most widely used methods for "ab initio" calculations of the structure of atoms, molecules, crystals, surfaces, and their interactions. Unfortunately, the customary introduction to DFT is often…
The sixteen-component, no-pair Dirac--Coulomb--Breit equation, derived from the Bethe--Salpeter equation, is solved in a variational procedure using Gaussian-type basis functions for the example of positronium, muonium, hydrogen atom, and…
X-ray Bragg coherent diffraction imaging has been demonstrated as a powerful three-dimensional (3D) microscopy approach for the investigation of sub-micrometer-scale crystalline particles. It is based on the measurement of a series of…
We investigate the impact of limited data on training pairwise energy-based models for inverse problems aimed at identifying interaction networks. Utilizing the Gaussian model as testbed, we dissect training trajectories across the…
A new density matrix and corresponding quantum kinetic equations are introduced for fermions undergoing coherent evolution either in time (coherent particle production) or in space (quantum reflection). A central element in our derivation…
The simplest, algebraic quantum-electrodynamical corrections, due to the double-negative energy subspace and instantaneous interactions, are computed to the no-pair energy of two-spin-1/2-fermion systems. Numerical results are reported for…
The Gaussian Orthogonal Ensemble (GOE) of random matrices has been widely employed to describe diverse phenomena in strongly coupled quantum systems. An important prediction is that the decay rates of the GOE eigenstates fluctuate according…
A general first-principles theory of dissociative recombination is developed for highly-symmetric molecular ions and applied to H$_3$O$^{+}$ and CH$_3^+$, which play an important role in astrophysical, combustion, and laboratory plasma…
The Schr\"{o}dinger equation of a charged particle in a uniform electric field can be specified in either a time-independent or a time-dependent gauge. The wave-function solutions in these two gauges are related by a phase-factor reflecting…
In this work, the conformable Bateman Lagrangian for the damped harmonic oscillator system is proposed using the conformable derivative concept. In other words, the integer derivatives are replaced by conformable derivatives of order…
We introduce a new implementation of time-dependent density-functional theory which allows the \emph{entire} spectrum of a molecule or extended system to be computed with a numerical effort comparable to that of a \emph{single} standard…
In this contribution we determine the exact solution for the ground-state wave function of a two-particle correlated model atom with harmonic interactions. From that wave function, the nonidempotent one-particle reduced density matrix is…
The bandgap constitutes a challenging problem in density functional theory (DFT) methodologies. It is known that the energy gap values calculated by common DFT approaches are underestimated. The bandgap was also found to be related to the…
A model is proposed for studying the reaction dynamics in complex quantum systems in which the complete mixing of states is hindered by an internal barrier. Such systems are often treated by the transition-state theory, also known in…
For more than 50 years, an elegant energy gap (EG) law developed by Englman and Jortner [Mol. Phys. {\bf 18}, 145 (1970)] has served as a key theory to understand and model nearly exponential dependence of nonradiative transition rates on…
We show that the exact exchange-correlation potential of time-dependent density-functional theory displays dynamical step structures that have a spatially non-local and time non-local dependence on the density. Using one-dimensional…
We obtain the gauge invariant energy eigenvalues and degeneracies together with rotationally symmetric wavefunctions of a particle moving on 2D noncommutative plane subjected to homogeneous magnetic field $B$ and harmonic potential. This…
We prove Goldschmidt's formula [Phys. Rev. B 47 (1990) 4858] for the free energy of the quantum random energy model. In particular, we verify the location of the first order and the freezing transition in the phase diagram. The proof is…
In a recent work we presented a recursive algorithm to compute the matrix elements of a generic Gaussian transformation in the photon-number basis. Its purpose was to evolve a quantum state by building the transformation matrix and…
A classical approach based on hyperspherical coordinates is used to derive a first principle formulation of the the ion-neutral-neutral three-body recombination rate, A$^+$ + A + A $\rightarrow$ $\text{A}_2^+$ + A, in terms of the mass of…