Related papers: Constrained Molecular Dynamics Simulations of Atom…
Some present day results for few-nucleon bound state, two-nucleon correlation functions and scattering observables are briefly reviewed. The old idea of the Coulomb sum rule as a way to extract the pp correlation function is reconsidered.…
The quantum dynamics of an atom with a magnetic quadrupole moment that interacts with an external field subject to a harmonic and a linear confining potentials is investigated. It is shown that the interaction between the magnetic…
Atomic nuclei are complex, quantum many-body systems whose structure manifests itself through intrinsic quantum states associated with different excitation modes or degrees of freedom. Collective modes (vibration and/or rotation) dominate…
We present a time-independent quantum formalism to describe the dynamics of molecules with permanent electric dipole moments in a two-dimensional confined geometry such as a one-dimensional optical lattice, in the presence of an electric…
Highly accurate measurements of quantum level energies in molecular systems provide a test ground for new physics, as such effects could manifest themselves as minute shifts in the quantum level structures of atoms and molecules. For the…
A new model for calculating the structure of bound states of interacting particles is considered. The model takes into account the noncommutativity of the space and impulse operators plus the correlation equations for the indeterminacy of…
We consider non-relativistic systems in quantum mechanics interacting through the Coulomb potential, and discuss the existence of bound states which are stable against spontaneous dissociation into smaller atoms or ions. We review the…
We present a plane-wave basis set implementation of charge constrained density functional molecular dynamics (CDFT-MD) for simulation of electron transfer reactions in condensed phase systems. Following earlier work of Wu et al. Phys. Rev.…
Nuclear physics is ideal to test and develop techniques to describe the microscopic dynamics of quantum many-body systems. At low energy, nuclear dynamics is described with non-relativistic approaches based on the mean-field approximation…
By performing an ensemble of molecular dynamics simulations, the model-dependent ionisation state is computed for strongly interacting systems self-consistently. This is accomplished through a free energy minimisation framework based on the…
A new approach to simulating warm and hot dense matter that combines density functional theory based calculations of the electronic structure to classical molecular dynamics simulations with pair interaction potentials is presented. The new…
We present new ab initio calculations of the electronic structure of various atoms and molecules in strong magnetic fields ranging from B=10^12 G to 2x10^15 G, appropriate for radio pulsars and magnetars. For these field strengths, the…
The physical regions (domains or basins) within the molecular structure are open systems that exchange charge between them and consequently house a fractional number of electrons (net charge). The natural framework describing the quantum…
In recent years, simulation methods based on the scaling of atomic potential functions, such as quasi-coarse-grained dynamics and coarse-grained dynamics, have shown promising results for modeling crystalline systems at multiple scales.…
A dynamics of the precession of coupled atomic moments in the tight-binding (TB) approximation is presented. By implementing an angular penalty functional in the energy that captures the magnetic effective fields self-consistently, the…
Background: Time-dependent techniques in nuclear theory often rely on mean-field or Hartree-Fock descriptions. Beyond mean-field dynamical calculations within the time-dependent density matrix (TDDM) theory have often invoked symmetry…
We calculate binding energies of four molecular solids using the Hartree-Fock (HF) and second-order M{\o}ller-Plesset perturbation theory (MP2). We obtain the energies within many-body expansion (MBE) as well as using periodic boundary…
Efficient analysis and simulation of multiscale stochastic systems of chemical kinetics is an ongoing area for research, and is the source of many theoretical and computational challenges. In this paper, we present a significant improvement…
Nucleus-nucleus interaction potentials in heavy-ion fusion reactions are extracted from the microscopic time-dependent Hartree-Fock theory. When the center-of-mass energy is much higher than the Coulomb barrier energy, extracted potentials…
A new ``Dynamical Mean-field theory'' based approach for the Kondo lattice model with quantum spins is introduced. The inspection of exactly solvable limiting cases and several known approximation methods, namely the second-order…