相关论文: Ab-Initio Molecular Dynamics with Screened Lorentz…

We describe the effective Lorentz forces on the ions of a generic insulating system in an magnetic field, in the context of Born-Oppenheimer ab-initio molecular dynamics. The force on each ion includes an important contribution of…

We study the energy levels of H$_2$ molecules in a superstrong magnetic field ($B\go 10^{12}$ G), typically found on the surfaces of neutron stars. The interatomic interaction potentials are calculated by a Hartree-Fock method with…

A new mechanism is described, analyzed and visualized, for the dissipation of suprathermal rotation energy of molecules in magnetic fields, a necessary condition for their alignment. It relies upon the Lorentz force perturbing the motion of…

We present a theoretical study of the impact of an electric field combined with a magnetic field on the rotational dynamics of open shell diatomic molecules. Within the rigid rotor approximation, we solve the time-independent Schr\"odinger…

This paper reports an implementation of Hartree-Fock linear response with complex orbitals for computing electronic spectra of molecules in a strong external magnetic fields. The implementation is completely general, allowing for…

We present a molecular dynamics simulation of shock waves propagating in dense deuterium with the electron force field method [J. T. Su and W. A. Goddard, Phys. Rev. Lett. 99, 185003 (2007)], which explicitly takes the excitation of…

We investigate the impact of rotation and magnetic fields on the dynamics and gravitational wave emission in 2D core-collapse supernova simulations with neutrino transport. We simulate 17 different models of $15\,M_\odot$ and $39\,M_\odot$…

We present a new formulation of ab initio molecular dynamics which exploits the efficiency of plane waves in adaptive curvilinear coordinates, and thus provides an accurate treatment of first-row elements. The method is used to perform a…

Exact diagonalization results are reported for the lowest rotational band of N=6 electrons in strong magnetic fields in the range of high angular momenta 70 <= L <= 140 (covering the corresponding range of fractional filling factors 1/5 >=…

We develop a computational method to learn a molecular Hamiltonian matrix from matrix-valued time series of the electron density. As we demonstrate for three small molecules, the resulting Hamiltonians can be used for electron density…

We investigate the effects of a magnetic field on the dynamics of rotationally inelastic collisions of open-shell molecules ($^2\Sigma$, $^3\Sigma$, and $^2\Pi$) with closed-shell atoms. Our treatment makes use of the Fraunhofer model of…

We extend the model of exciton-plasmon materials to include a ro-vibrational structure of molecules using wave-packet propagations on electronic potential energy surfaces. The new model replaces conventional two-level emitters with more…

Accurate computer simulations of the rotational dynamics of linear molecules solvated in He clusters indicate that the large-size (nano-droplet) regime is attained quickly for light rotors (HCN, CO) and slowly for heavy ones (OCS, N$_2$O,…

Applied magnetic fields can couple to atomic displacements via generalized Lorentz forces, which are commonly expressed as gyromagnetic $g$ factors. We develop an efficient first-principles methodology based on density-functional…

The strong coupling between intense laser fields and valence electrons in molecules causes a distortion of the potential energy hypersurfaces which determine the motion of nuclei in a molecule and influences possible reaction pathways. The…

Using the method of breaking of circular symmetry and of subsequent symmetry restoration via projection techiques, we present calculations for the ground-state energies and excitation spectra of N-electron parabolic quantum dots in strong…

Observations of the effect of the magnetic field on its environment are usually achieved with techniques which rely on the interaction with the spin of the particles under study. Because of the relative weakness of this effect, extraction…

While magnetic fields have long been considered to be important for the evolution of magnetic non-degenerate stars and compact stars, it has become clear in recent years that actually all of the stars are deeply affected. This is…

We detail new force-free simulations to investigate magnetosphere evolution and precursor electromagnetic (EM) signals from binary neutron stars. Our simulations fully follow a representative inspiral motion, capturing the intricate…

Building upon our previous MHD simulation study of magnetic channeling in radiatively driven stellar winds, we examine here the additional dynamical effects of stellar {\em rotation} in the (still) 2-D axisymmetric case of an aligned dipole…