Related papers: Correlated Electron-Nuclear Dynamics with Conditio…
Ehrenfest, Born-Oppenheimer, Langevin and Smoluchowski dynamics are shown to be accurate approximations of time-independent Schr\"odinger observables for a molecular system avoiding caustics, in the limit of large ratio of nuclei and…
Nuclear quantum effects and non-Born--Oppenheimer effects play a vital role in many chemical and biological processes, motivating the incorporation of such effects into dynamical simulations. In real-time nuclear--electronic orbital…
We develop a formalism to accurately account for the renormalization of electronic structure due to quantum and thermal nuclear motions within the Born-Oppenheimer approximation. We focus on the fundamental energy gap obtained from…
It is well known that the Schr\"odinger equation is only suitable for the particle in common potential $V(\vec{r},t)$. In this paper, a general Quantum Mechanics is proposed, where the Lagrangian is the general form. The new quantum wave…
Direct dynamics methods using Gaussian wavepackets have to rely only on local properties, such as gradients and hessians at the center of the wavepacket, so as to be compatible with the usual quantum chemistry methods. Matrix elements of…
Conventional theoretical and computational approaches to fully coupled quantum molecular dynamics, i.e. when both the electrons and nuclei are treated as quantum-mechanical particles, are impractical for all but the smallest chemical…
We prove that the effective low-energy, nonlinear Schroedinger equation for a particle in the presence of a quasiperiodic potential is the potential-free, nonlinear Schroedinger equation on noncommutative space. Thus quasiperiodicity of the…
We investigate the band structure of electrons bound on periodic curved surfaces. We have formulated Schr\"{o}dinger's equation with the Weierstrass representation when the surface is minimal, which is numerically solved. Bands and the…
Interactions in atomic and molecular systems are dominated by electromagnetic forces and the theoretical framework must be in the quantum regime. The physical theory for the combination of quantum mechanics and electromagnetism, quantum…
We present quantum algorithms for electromagnetic fields governed by Maxwell's equations. The algorithms are based on the Schr\"odingersation approach, which transforms any linear PDEs and ODEs with non-unitary dynamics into a system…
The algebraic reformulation of molecular Quantum Electrodynamics (mQED) at finite temperatures is applied to Nuclear Magnetic Resonance (NMR) in order to provide a foundation for the reconstruction of much more detailed molecular…
Electronic coherences are key to understanding and controlling photo-induced molecular transformations. We identify a crucial quantum-mechanical feature of electron-nuclear correlation, the projected nuclear quantum momenta, essential to…
It is shown that all of the basic properties of the hydrogen atom can be consistently described in terms of classical electrodynamics instead of taking the electron to be a particle; we consider an electrically charged classical wave field,…
An approach to correlated dynamics of quantum nuclei and electrons both in dynamical interaction with external environments is presented. This stochastic quantum molecular dynamics rests on a theorem that establishes a one-to-one…
The Schr\"odinger-Pauli theory of electrons in the presence of a static electromagnetic field can be described from the perspective of the individual electron via its equation of motion or `Quantal Newtonian' first law. The law is in terms…
In the standard formulation of quantum mechanics, one starts by proposing a potential function that models the physical system. The potential is then inserted into the Schr\"odinger equation, which is solved for the wave function, bound…
The Schrodinger equation for an electron near an azimuthally symmetric curved surface $\Sigma$ in the presence of an arbitrary uniform magnetic field $\mathbf B$ is developed. A thin layer quantization procedure is implemented to bring the…
A system of reduced equations is proposed for the electron motion in the strongly-radiation dominated regime for an arbitrary electromagnetic field configuration. The developed approach is used to analyze various scenarios of an electron…
Quantum-classical molecular dynamics, as a partial classical limit of the full quantum Schr\"odinger equation, is a widely used framework for quantum molecular dynamics. The underlying equations are nonlinear in nature, containing a quantum…
We revisit the Schr\"{o}dinger equation of a quantum particle that is confined on a curved surface. Inspired by the novel work of R. C. T. da Costa [1] we find the field equation in a more convenient notation. The contribution of the…