Vector potential time-dependent

The second approach used in first-principles tribological simulations focuses on the behavior of the sheared fluid. That is, the walls are not considered and the system is treated as bulk fluid, as discussed. These simulations are typically performed using ab initio molecular dynamics (AIMD) with DFT and plane-wave basis sets. A general tribological AIMD simulation would be run as follows. A system representing the fluid would be placed in a simulation cell repeated periodically in all three directions. Shear or load is applied to the system using schemes such as that of Parrinello and Rahman, which was discussed above. In this approach, one defines a (potentially time-dependent) reference stress tensor aref and alters the nuclear and cell dynamics, such that the internal stress tensor crsys is equal to aref. When crsys = aref, the internal and external forces on the cell vectors balance, and the system is subject to the desired shear or load. 

An alternative approach involves integrating out the elastic degrees of freedom located above the top layer in the simulation.76 The elimination of the degrees of freedom can be done within the context of Kubo theory, or more precisely the Zwanzig formalism, which leads to effective (potentially time-dependent) interactions between the atoms in the top layer.77-80 These effective interactions include those mediated by the degrees of freedom that have been integrated out. For periodic solids, a description in reciprocal space decouples different wave vectors q at least as far as the static properties are concerned. This description in turn implies that the computational effort also remains in the order of L2 InL, provided that use is made of the fast Fourier transform for the transformation between real and reciprocal space. The description is exact for purely harmonic solids, so that one can mimic the static contact mechanics between a purely elastic lattice and a substrate with one single layer only.81... 

The vector potential A depends on time t and on the spatial location r of the particle in the following manner ... 

Maxwell s equation are the basis for the calculation of electromagnetic fields. An exact solution of these equations can be given only in special cases, so that numerical approximations are used. If the problem is two-dimensional, a considerable reduction of the computation expenditure can be obtained by the introduction of the magnetic vector potential A =VxB. With the assumption that all field variables are sinusoidal, the time dependence... 

The time-dependent density functional theory [38] for electronic systems is usually implemented at adiabatic local density approximation (ALDA) when density and single-particle potential are supposed to vary slowly both in time and space. Last years, the current-dependent Kohn-Sham functionals with a current density as a basic variable were introduced to treat the collective motion beyond ALDA (see e.g. [13]). These functionals are robust for a time-dependent linear response problem where the ordinary density functionals become strongly nonlocal. The theory is reformulated in terms of a vector potential for exchange and correlations, depending on the induced current density. So, T-odd variables appear in electronic functionals as well. 

The quantity A appears in these equations and is the vector potential of electromagnetic theory. In a very elementary discussion of the static electric field we are introduced to the theory of Coulomb. It is demonstrated that the electric field can be written as the gradient of a scalar potential E = —Vc)>, constant term to this potential leaves the electric field invariant. Where you choose to set the potential to zero is purely arbitrary. In order to describe a time-varying electric field a time dependent vector potential must be introduced A. If one takes any scalar function % and uses it in the substitutions... 

In this chapter we discuss the close relationship between the Born-Oppenheimer treatment of molecular systems and field theory as applied to elementary particles. The theory is based on the Born-Oppenheimer non-adiabatic coupling terms which are known to behave as vector potentials in electromagnetic dynamics. Treating the time-dependent Schrodinger equation for the electrons and the nuclei we show that enforcing diabatization produces for non-Abelian time-dependent systems the four-component Curl equation as obtained by Yang and Mills (Phys. Rev. 95, 631 (1954)). 

The diabatization within the time-dependent framework produced the expected potential matrix W presented in equation (56) but enforced the four vector curl equation which is given in equation (54). This set of equations contains not only derivatives with respect to the spatial coordinates but also with respect to time. In fact this non-Abelian curl equation is completely identical to YM curl equation which has its origin in field theory. 

As a final comment we would like to mention that the derivations as presented here apply for time-dependent perturbation caused, e.g. by (strong) electric fields which are characterized by having a zero vector potential. In case the perturbation is caused by magnetic fields [33] the corresponding vector potential has to be included according to the minimal principle. 

Because of the time dependence of the vector potential A(rJ( t), the photon-atom interaction also depends on time. Hence, time-dependent perturbation theory has to be applied. The golden rule (so called by Fermi [Fer50], see also [Dir47, Sch55, LLi58]) for the transition rate w then yields for the change from an initial atomic state i> to a final atomic state f>... 

Since the vector potential is not a gauge-invariant quantity, particular attention has to be paid to gauge transformations If F(rx, rjv, t) is a solution of the time-dependent Schrodinger equation... 

Difficulties arise in the band structure treatment for quasilinear periodic chains because the scalar dipole interaction potential is neither periodic nor bounded. These difficulties are overcome in the approach presented in [115] by using the time-dependent vector potential, A, instead of the scalar potential. In that formulation the momentum operator p is replaced by tt =p + (e/c A while the corresponding quasi-momentum Ic becomes k = lc + (e/c)A. Then, a proper treatment of the time-dependence of k, leads to the time-dependent self-consistent field Hartree-Fock (TDHF) equation [115] ... 

We recall that qlt) is just the time-dependent amplitude of the vector potential, and by (3.47) qlt) is related to the electric field. On the other hand, Eq. (3.56) has... 

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