Related papers: Time evolution of natural orbitals in ab initio mo…
In this work, a novel ring polymer representation for multi-level quantum system is proposed for thermal average calculations. The proposed presentation keeps the discreteness of the electronic states: besides position and momentum, each…
It is now established that nuclear quantum motion plays an important role in determining water's hydrogen bonding, structure, and dynamics. Such effects are important to include in density functional theory (DFT) based molecular dynamics…
Interaction non-additivity in the chemical context means that binding of certain atom to a reference atom cannot be fully predicted from the interactions of these two atoms with other atoms. This constitutes one of key phenomena determining…
Recently proposed non-adiabatic ring polymer molecular dynamics (NRPMD) approach has shown to provide accurate quantum dynamics by incorporating explicit electronic state descriptions and nuclear quantizations. Here, we present a rigorous…
We construct a semiclassical theory for electrons in a non-Hermitian periodic system subject to perturbations varying slowly in space and time. We derive the energy of the wavepacket to first order in the gradients of the perturbations.…
Ion-pair dissociation (IPD) to gas phase carbon dioxide molecule has been studied using time of flight (TOF) based mass spectroscopy in combination with the highly differential velocity slice imaging (VSI) technique. The appearance energy…
As a first step in the computation of the orbital phase evolution of spinless compact binaries including tidal effects up to the next-to-next-to-leading (NNL) order, we obtain the equations of motion of those systems and the associated…
Rotation of molecules embedded in He nanodroplets is explored by a combination of fs laser-induced alignment experiments and angulon quasiparticle theory. We demonstrate that at low fluence of the fs alignment pulse, the molecule and its…
We undertake a quantitative comparison of multi-fragmentation reactions, as modeled by two different approaches: the Antisymmetrized Molecular Dynamics (AMD) and the momentum-dependent stochastic mean-field (SMF) model. Fragment observables…
Recently, an approximate theoretical framework was introduced, called local reduced density matrix functional theory (local-RDMFT), where functionals of the one-body reduced density matrix (1-RDM) are minimized under the additional…
Using a relativistic transport model to describe the evolution of the quantum chromodynamic matter produced in Au+Au collisions at $\sqrt{s_{NN}}=3-200$ GeV, we study the effect of a first-order phase transition in the equation of state of…
Ehrenfest dynamics is a useful approximation for ab initio mixed quantum-classical molecular dynamics that can treat electronically nonadiabatic effects. Although a severe approximation to the exact solution of the molecular time-dependent…
In collider experiments, an event is characterized by two distinct yet mutually complementary features: the `global features' and the `local features'. Kinematic information such as the event topology of a hard process, masses, and spins of…
Hamiltonian dynamical systems possessing equilibria of ${saddle} \times {centre} \times...\times {centre}$ stability type display \emph{reaction-type dynamics} for energies close to the energy of such equilibria; entrance and exit from…
For 35 years, {\it ab initio} molecular dynamics (AIMD) has been the method of choice for modeling complex atomistic phenomena from first principles. However, most AIMD applications are limited by computational cost to systems with…
Effective Riemann space effect of vacuum nonlinear electrodynamics is considered in the context of theory for unified gravitation and electromagnetism. The electromagnetic four-vector potential in the scope of Born-Infeld nonlinear…
The geometric phase (GP) is a fundamental quantum effect arising from conical intersections (CIs), with profound consequences for vibronic energy levels. Standard imaginary-time path integral molecular dynamics (PIMD) based on the…
We have implemented non-ideal Magneto-Hydrodynamics (MHD) effects in the Adaptive Mesh Refinement (AMR) code RAMSES, namely ambipolar diffusion and Ohmic dissipation, as additional source terms in the ideal MHD equations. We describe in…
We study the dynamics of a two-level quantum system interacting with an external electromagnetic field periodic and quasiperiodic in time. The quantum evolution is described exactly by the classical equations of motion of a gyromagnet in a…
Using the method of superbosonization we consider a model of a random magnetic field (RMF) acting on both orbital motion and spin of electrons in two dimensions. The method is based on exact integration over one particle degrees of freedom…