Related papers: Practical Phase-Space Electronic Hamiltonians for …
Positive-energy solutions of the Klein-Gordon equation form a Hilbert space of holomorphic functions on the future tube. This domain is interpreted as an extended phase space for the associated classical particle, the extra dimensions being…
We investigate the electromagnetic dynamics of spin-nondegenerate classical particle models arising from Lorentz-violating sectors of the Standard-Model Extension, focusing on the $b_\mu$ background. Starting from the type-2 relativistic…
In this work we propose a new approach to the explanation of the nature of electron based on the corpuscular-wave monism using the further development of the optical-mechanical analogy to describe the physical reality. In this theory the…
Analytical expressions of the wave functions are derived for a Bohr Hamiltonian with the Manning{Rosen potential in the cases of {\gamma}-unstable nuclei and axially symmetric prolate deformed ones with {\gamma}=0. By exploiting the results…
These short notes present to the reader (students, in particular) a concise approach to the derivation of the propagator of Hamiltonians with position-dependent kinetic energy. The formalism is applied to the von Roos Hamiltonian with…
We use a 1-dimensional tight binding model with an impurity site characterized by electron-vibration coupling, to describe electron transfer and localization at zero temperature, aiming to examine the process of polaron formation in this…
Structural phase transitions are accompanied by a movement of one nucleus (or a few) in the crystallographic unit cell. If the nucleus movement is continuous, a second order phase transition without latent heat results, whereas an abrupt…
We present the effective Hamiltonian for an electron-nucleus interaction in non-relativistic limit up to the second order in the inverse nucleon mass. This Hamiltonian takes into account the distortion of electron waves and allows to…
Background: Understanding electronic interactions in protein active sites is fundamental to drug discovery and enzyme engineering, but remains computationally challenging due to exponential scaling of quantum mechanical calculations.…
Potential energy surfaces of electron dynamics (ePES) are constructed from a model of localized electron wave packets (eWP) with non-orthogonal valence-bond (VB) spin coupling and applied to quantum dynamics simulations of high harmonic…
We construct a class of quantum field theories depending on the data of a holomorphic Poisson structure on a piece of the underlying spacetime. The main technical tool relies on a characterization of deformations and anomalies of such…
Condensed matter physics increasingly focuses on exploiting the magnetic order parameter orientation n as a tuning knob for properties of collinear magnetic materials, but a general method for constructing effective Hamiltonians with…
We develop a non-relativistic quantum field theory of electrons and nuclei based on the Coulomb Hamiltonian. We derive the exact equations of motion and write these equations in the form of Hedin's equations for all species of identical…
A method of deriving the Hamiltonian of the interacting boson model, that is based on the microscopic framework of the nuclear energy density functional, is presented. The constrained self-consistent mean-field calculation with a given…
We demonstrate the applicability of extended Lagrangian Born-Oppenheimer quantum-based molecular dynamics (XL-BOMD) to model electron transfer reactions occurring on solid-liquid interfaces. Specifically, we consider the reduction of O$_2$…
We propose a new method for simulating electron dynamics in open quantum systems out of equilibrium, using a finite atomistic model. The proposed method is motivated by the intuitive and practical nature of the driven Liouville von-Neumann…
We provide a reviewlike introduction into the quantum mechanical formalism related to non-Hermitian Hamiltonian systems with real eigenvalues. Starting with the time-independent framework we explain how to determine an appropriate domain of…
Quantum algorithms for electronic-structure simulations are actively being developed, yet many hybrid quantum-classical approaches are bottlenecked by the measurement overhead associated with large molecular Hamiltonians. Here we introduce…
We describe a path-integral approach for including nuclear quantum effects in non-adiabatic chemical dynamics simulations. For a general physical system with multiple electronic energy levels, a corresponding isomorphic Hamiltonian is…
Ab initio computations of atomic nuclei, based on Hamiltonians from effective field theories of quantum chromodynamics, are now routinely used to predict and describe properties of medium heavy nuclei, and even the heavy nucleus $^{208}$Pb…