Implicit self-consistent electrolyte model in plane-wave density-functional theory

The ab-initio computational treatment of electrochemical systems requires an appropriate treatment of the solid/liquid interfaces. A fully quantum mechanical treatment of the interface is computationally demanding due to the large number of degrees of freedom involved. In this work, we describe a computationally efficient model where the electrode part of the interface is described at the density-functional theory (DFT) level, and the electrolyte part is represented through an implicit solvation model based on the Poisson-Boltzmann equation. We describe the implementation of the linearized Poisson-Boltzmann equation into the Vienna Ab-initio Simulation Package (VASP), a widely used DFT code, followed by validation and benchmarking of the method. To demonstrate the utility of the implicit electrolyte model, we apply it to study the surface energy of Cu crystal facets in an aqueous electrolyte as a function of applied electric potential. We show that the applied potential enables the control of the shape of nanocrystals from an octahedral to a truncated octahedral morphology with increasing potential

Relating on-shell and off-shell formalism in perturbative quantum field theory

In the on-shell formalism (mostly used in perturbative quantum field theory) the entries of the time ordered product T are on-shell fields (i.e. the basic fields satisfy the free field equations). With that, (multi)linearity of T is incompatible with the Action Ward identity. This can be circumvented by using the off-shell formalism in which the entries of T are off-shell fields. To relate on- and off-shell formalism correctly, a map sigma from on-shell fields to off-shell fields was introduced axiomatically by Duetsch and Fredenhagen. In that paper it was shown that, in the case of one real scalar field in N=4 dimensional Minkowski space, these axioms have a unique solution. However, this solution was given there only recursively. We solve this recurrence relation and give a fully explicit expression for sigma in the cases of the scalar, Dirac and gauge fields for arbitrary values of the dimension N.Comment: The case of gauge fields was added. 16 page

Terahertz Diagnostic for the Advanced Photon Source Particle Accumulator Ring

Terahertz Diagnostic for the Advanced Photon Source Particle Accumulator Rin

Perturbative Gravity in the Causal Approach

Quantum theory of the gravitation in the causal approach is studied up to the second order of perturbation theory. We prove gauge invariance and renormalizability in the second order of perturbation theory for the pure gravity system (massless and massive). Then we investigate the interaction of massless gravity with matter (described by scalars and spinors) and massless Yang-Mills fields. We obtain a difference with respect to the classical field theory due to the fact that in quantum field theory one cannot enforce the divergenceless property on the vector potential and this spoils the divergenceless property of the usual energy-momentum tensor. To correct this one needs a supplementary ghost term in the interaction Lagrangian.Comment: 50 pages, no figures, some changes in the last sectio

Infra-Red Asymptotic Dynamics of Gauge Invariant Charged Fields: QED versus QCD

The freedom one has in constructing locally gauge invariant charged fields in gauge theories is analyzed in full detail and exploited to construct, in QED, an electron field whose two-point function W(p), up to the fourth order in the coupling constant, is normalized with on-shell normalization conditions and is, nonetheless, infra-red finite; as a consequence the radiative corrections vanish on the mass shell $p^2=\mu^2$ and the free field singularity is dominant, although, in contrast to quantum field theories with mass gap, the eigenvalue $\mu^2$ of the mass operator is not isolated. The same construction, carried out for the quark in QCD, is not sufficient for cancellation of infra-red divergences to take place in the fourth order. The latter divergences, however, satisfy a simple factorization equation. We speculate on the scenario that could be drawn about infra-red asymptotic dynamics of QCD, should this factorization equation be true in any order of perturbation theory.Comment: 30 pages, RevTex, 8 figures included using graphic

Analytic properties of high energy production amplitudes in N=4 SUSY

We investigate analytic properties of the six point planar amplitude in N=4 SUSY at the multi-Regge kinematics for final state particles. For inelastic processes the Steinmann relations play an important role because they give a possibility to fix the phase structure of the Regge pole and Mandelstam cut contributions. These contributions have the Moebius invariant form in the transverse momentum subspace. The analyticity and factorization constraints allow us to reproduce the two-loop correction to the 6-point BDS amplitude in N=4 SUSY obtained earlier in the leading logarithmic approximation with the use of the s-channel unitarity. The exponentiation hypothesis for the remainder function in the multi-Regge kinematics is also investigated. The 6-point amplitude in LLA can be completely reproduced from the BDS ansatz with the use of the analyticity and Regge factorization.Comment: To appear in the proceedings of 16th International Seminar on High Energy Physics, QUARKS-2010, Kolomna, Russia, 6-12 June, 2010. 15 page

Causal Perturbation Theory and Differential Renormalization

In Causal Perturbation Theory the process of renormalization is precisely equivalent to the extension of time ordered distributions to coincident points. This is achieved by a modified Taylor subtraction on the corresponding test functions. I show that the pullback of this operation to the distributions yields expressions known from Differential Renormalization. The subtraction is equivalent to BPHZ subtraction in momentum space. Some examples from Euclidean scalar field theory in flat and curved spacetime will be presented.Comment: 15 pages, AMS-LaTeX, feynm

Axiomatic formulations of nonlocal and noncommutative field theories

We analyze functional analytic aspects of axiomatic formulations of nonlocal and noncommutative quantum field theories. In particular, we completely clarify the relation between the asymptotic commutativity condition, which ensures the CPT symmetry and the standard spin-statistics relation for nonlocal fields, and the regularity properties of the retarded Green's functions in momentum space that are required for constructing a scattering theory and deriving reduction formulas. This result is based on a relevant Paley-Wiener-Schwartz-type theorem for analytic functionals. We also discuss the possibility of using analytic test functions to extend the Wightman axioms to noncommutative field theory, where the causal structure with the light cone is replaced by that with the light wedge. We explain some essential peculiarities of deriving the CPT and spin-statistics theorems in this enlarged framework.Comment: LaTeX, 13 pages, no figure