相关论文: On the mathematical treatment of the Born-Oppenhei…
Rescattering electrons offer great potential as probes of molecular properties on ultrafast timescales. The most famous example is molecular tomography, in which high harmonic spectra of oriented molecules are mapped to ``tomographic…
We propose an alternative to the usual time--independent Born--Oppenheimer approximation that is specifically designed to describe molecules with non--symmetrical hydrogen bonds. In our approach, the masses of the hydrogen nuclei are scaled…
Approximation methods for calculating individual particle/ field motions in spacetime at the quantum level of accuracy (a key feature of the Bohm Picture of Quantum Mechanics (BP)), are studied. Modern textbook presentations of Quantum…
Nuclear quantum phenomena beyond the Born-Oppenheimer approximation are known to play an important role in a growing number of chemical and biological processes. While there exists no unique consensus on a rigorous and efficient…
An alternative method is introduced to solve a simple two-dimensional models describing vibrational excitation and dissociation processes during the electron-molecule collisions. The model works with one electronic and one nuclear degree of…
The role of electron-nuclear entanglement on the validity of the Born-Oppenheimer (BO) approximation is investigated. While nonadiabatic couplings generally lead to entanglement and to a failure of the BO approximation, surprisingly the…
We compare two different approaches to the treatment of the Wheeler-DeWitt equation and the introduction of time in quantum cosmology. One approach is based on the gauge-fixing procedure in theories with first-class constraints, while the…
Computational chemistry at the atomic level has largely branched into two major fields, one based on quantum mechanics and the other on molecular mechanics using classical force fields. Because of high computational costs, quantum…
A challenging problem in solving the Boltzmann equation numerically is that the velocity space is approximated by a finite region. Therefore, most methods are based on a truncation technique and the computational cost is then very high if…
Experiments have demonstrated that vibrational strong coupling between molecular vibrations and light modes can significantly change molecular properties, such as ground-state reactivity. Theoretical studies towards the origin of this…
Starting from a Born-Oppenheimer decomposition of the Wheeler-DeWitt equation for the quantum cosmology of the matter-gravity system, we have performed a Wigner-Weyl transformation and obtained equations involving a Wigner function for the…
Uncertainty in physical parameters can make the solution of forward or inverse light scattering problems in astrophysical, biological, and atmospheric sensing applications, cost prohibitive for real-time applications. For example, given a…
We illustrate and examine diverse approaches to the quantum matter-gravity system which refer to the Born-Oppenheimer (BO) method. In particular we first examine a quantum geometrodynamical approach introduced by other authors in a manner…
At the University of Colorado Boulder, as part of our broader efforts to transform middle- and upper-division physics courses, we research students' difficulties with particular concepts, methods, and tools in classical mechanics,…
We combine the recently developed many-body Green's function theory for electrons and nuclei with the exact factorization of the wave function. The existing Born-Oppenheimer Green's functions are shown to be special cases of our exact…
In a series of papers in the last ten years, various aspects of the mathematical foundations of the quantum theory of atoms in molecules have been considered by this author and his coworkers in some details. Although these considerations…
The Born-Oppenheimer approach to the matter-gravity system is illustrated and the unitary evolution for matter, in the absence of phenomena such as tunnelling or other instabilities, verified. The Born-Oppenheimer approach to the…
A basic problem of approximation theory, the approximation of functions from the Sobolev space W_p^r([0,1]^d) in the norm of L_q([0,1]^d), is considered from the point of view of quantum computation. We determine the quantum query…
We study a general problem of the translational/rotational/vibrational/electronic dynamics of a diatomic molecule exposed to an interaction with an arbitrary external electromagnetic field. The theory developed in this paper is relevant to…
The first and second Born approximation are studied with the path integral representation for $ {\cal T} $ matrix. The $ {\cal T}$ matrix is calculated for Woods-Saxon potential scattering. To make corresponding integrals solvable…