相关论文: Spin-Polarized Extended Lagrangian Born-Oppenheime…

We propose a local, O(N) molecular dynamics algorithm for the simulation of charged systems. The long ranged Coulomb potential is generated by a propagating electric field that obeys modified Maxwell equations. On coupling the…

A generalization of the Lagrangian introduced earlier in [2011 {\it J. Phys. G} ${\bf 37}$ 105001] for a classical color spinning particle interacting with background non-Abelian gauge and fermion fields for purpose of considering a change…

We present an improved field-theoretic approach to the grand-canonical potential suitable for linear scaling molecular dynamics simulations using forces from self-consistent electronic structure calculations. It is based on an exact…

Within the nuclear-electronic orbital (NEO) framework, the real-time NEO time-dependent density functional theory (RT-NEO-TDDFT) approach enables the simulation of coupled electronic-nuclear dynamics. In this approach, the electrons and…

A spin angular gradient approximation for the exchange correlation magnetic field in the density functional formalism is proposed. The usage of such corrections leads to a consistent spin dynamical approach beyond the local approximation.…

A coupled atomistic spin and lattice dynamics approach is developed which merges the dynamics of these two degrees of freedom into a single set of coupled equations of motion. The underlying microscopic model comprises local exchange…

We formulate a finite-size particle numerical model of strongly magnetized plasmas in the drift-kinetic approximation. We use the phase space action as an alternative to previous variational formulations based on Low's Lagrangian or on a…

In this contribution, we start off from a fully relativistic description of a single electron non-minimally coupled to an external electromagnetic field. Making direct use of the field equation, instead of canonically deriving from the…

A double quantum dot inserted in parallel between two metallic leads allows to entangle the electron spin with the orbital (dot index) degree of freedom. An Aharonov-Bohm orbital phase can then be transferred to the spinor wavefunction,…

A shadow molecular dynamics scheme for flexible charge models is presented, where the shadow Born-Oppenheimer potential is derived from a coarse-grained approximation of range-separated density functional theory. The interatomic potential,…

Motivated by a similar approach for Born-Oppenheimer molecular dynamics, this paper proposes an extended "shadow" Lagrangian density for quantum states of superfluids. The extended Lagrangian contains an additional field variable that is…

The nuclear density functional framework, based on chiral dynamics and the symmetry breaking pattern of low-energy QCD, is extended to the description of collective nuclear excitations. Starting from the relativistic point-coupling…

We develop a drift-diffusion equation that describes electron spin polarization density in two-dimensional electron systems. In our approach, superpositions of spin-up and spin-down states are taken into account, what distinguishes our…

We propose a method to simulate the dynamics of spin-boson models with small crystals of trapped ions where the electronic degree of freedom of one ion is used to encode the spin while the collective vibrational degrees of freedom are…

The so-called Born-Huang ansatz is a fundamental tool in the context of ab-initio molecular dynamics, viz., it allows to effectively separate fast and slow degrees of freedom and thus treating electrons and nuclei at different mathematical…

We study the small-mass (overdamped) limit of Langevin equations for a particle in a potential and/or magnetic field with matrix-valued and state-dependent drift and diffusion. We utilize a bootstrapping argument to derive a hierarchy of…

Using the relativistic electrodynamics of continuous media formalism and main relativistic quantum field theory principles the covariant Lagrangian of electromagnetic field interaction with polarizable 1/2-spin particles have been obtained.…

An accurate description of the nonequilibrium dynamics of systems with coupled spin and bosonic degrees of freedom remains theoretically challenging, especially for large system sizes and in higher than one dimension. Phase space methods…

In this paper, we carry out a detailed investigation of Born-Infeld Electrodynamics in the Carrollian limit. We explore these theories by looking at expansion in a small c limit at the level of Lagrangian. Particularly, we study the…

Spin-polarized electron transport driven by inhomogeneous magnetic dynamics is discussed in the limit of a large exchange coupling. Electron spins rigidly following the time-dependent magnetic profile experience spin-dependent fictitious…