Electron-vibration coupling constants in positively charged fullerene

Recent experiments have shown that C60 can be positively field-doped. In that state, fullerene exhibits a higher resistivity and a higher superconducting temperature than the corresponding negatively doped state. A strong intramolecular hole-phonon coupling, connected with the Jahn-Teller effect of the isolated positive ion, is expected to be important for both properties, but the actual coupling strengths are so far unknown. Based on density functional calculations, we determine the linear couplings of the two a_g, six g_g, and eight h_g vibrational modes to the H_u HOMO level of the C60 molecule. The couplings predict a D_5 distortion, and an H_u vibronic ground state for C60^+. They are also used to generate the dimensionless coupling constant which controls the superconductivity and the phonon contribution to the electrical resistivity in the crystalline phase. We find that is 1.4 times larger in positively-charged C60 than in the negatively-doped case. These results are discussed in the context of the available transport data and superconducting temperatures. The role of higher orbital degeneracy in superconductivity is also addressed.Comment: 22 pages - 3 figures. This revision includes few punctuation corrections from proofreadin

Langevin Thermostat for Rigid Body Dynamics

We present a new method for isothermal rigid body simulations using the quaternion representation and Langevin dynamics. It can be combined with the traditional Langevin or gradient (Brownian) dynamics for the translational degrees of freedom to correctly sample the NVT distribution in a simulation of rigid molecules. We propose simple, quasi-symplectic second-order numerical integrators and test their performance on the TIP4P model of water. We also investigate the optimal choice of thermostat parameters.Comment: 15 pages, 13 figures, 1 tabl

Nonequilibrium electron spin polarization in a double quantum dot. Lande mechanism

In moderately strong magnetic fields, the difference in Lande g-factors in each of the dots of a coupled double quantum dot device may induce oscillations between singlet and triplet states of the entangled electron pair and lead to a nonequilibrium electron spin polarization. We will show that this polarization may partially survive the rapid inhomogeneous decoherence due to random nuclear magnetic fields.Comment: New version contains figures. New title better reflects the content of the pape

The s=1/2s=1/2 Antiferromagnetic Heisenberg Model on Fullerene-Type Symmetry Clusters

The $s_{i}={1/2}$ nearest neighbor antiferromagnetic Heisenberg model is considered for spins sitting on the vertices of clusters with the connectivity of fullerene molecules and a number of sites $n$ ranging from 24 to 32. Using the permutational and spin inversion symmetries of the Hamiltonian the low energy spectrum is calculated for all the irreducible representations of the symmetry group of each cluster. Frustration and connectivity result in non-trivial low energy properties, with the lowest excited states being singlets except for $n=28$. Same hexagon and same pentagon correlations are the most effective in the minimization of the energy, with the $n=32-D_{3h}$ symmetry cluster having an unusually strong singlet intra-pentagon correlation. The magnetization in a field shows no discontinuities unlike the icosahedral $I_h$ fullerene clusters, but only plateaux with the most pronounced for $n=28$. The spatial symmetry as well as the connectivity of the clusters appear to be important for the determination of their magnetic properties.Comment: Extended to include low energy spectra, correlation functions and magnetization data of clusters up to 32 site

Group projector generalization of dirac-heisenberg model

The general form of the operators commuting with the ground representation (appearing in many physical problems within single particle approximation) of the group is found. With help of the modified group projector technique, this result is applied to the system of identical particles with spin independent interaction, to derive the Dirac-Heisenberg hamiltonian and its effective space for arbitrary orbital occupation numbers and arbitrary spin. This gives transparent insight into the physical contents of this hamiltonian, showing that formal generalizations with spin greater than 1/2 involve nontrivial additional physical assumptions.Comment: 10 page

Comparison of physical composition of municipal solid waste in Czech municipalities and their potential in separation

Received: February 23rd, 2021 ; Accepted: May 2nd, 2021 ; Published: May 17th, 2021 ; Correspondence: [email protected] Republic has been moving from landfill-based waste system toward resourcebased waste management system with an increasing rate of recyclable waste in the last years (38.6% of recycling by material and 11.7% of energy recovery in 2018). However, landfill is still a popular way of mixed municipal solid waste (MMSW) disposal due to the low tax. In the Czech Republic, MMSW is collected from households by door-to-door system or recovery operations (Household Waste Recycling Centre) and only should consists of everyday items, which are further non-recyclable and non-reusable. However, a significant amount of recyclable waste can still be found in MMSW. Therefore, a good knowledge of the physical composition of MMSW is required to define strategy plans and improve waste management in municipalities. This work is aimed at comparing the physical composition of MMSW in the Czech Republic with small municipalities up to 2,999 inhabitants and big municipalities from 3,000 inhabitants to recognize the share of recyclable and non-recyclable waste in MSW and designate the potential of separation at source. Composition of MMSW was determined by a physical evaluation of waste collected from households in target municipalities which consists in a detailed manual sorting of waste into 13 specific groups according to their types, and weighting by a scale. We found that the real proportion of MMSW that could no longer be reused or recycled was much less than the amount disposed of in the municipal waste bins. A large part of MMSW consisted of organic waste together with food waste. This type of waste is especially useful when people turn it into compost to prevent the production of waste and it returns the nutrients back to the soil, closing the circle. The rate of recyclable waste was also high in many municipalities covered by our analyses, which indicated a lower rate of separation and reflected an insufficient sorting system in municipality and insufficient education of inhabitants. On the other hand, it points to the larger space of separation potential in households. In conclusion the evaluation emphasizes the improper proportion of MMSW in Czech municipalities. A lot of waste can be recycled but once it is thrown into black bins as MMSW, there is no chance that it will be reused/recycled. It therefore calls for measures to improve sorting at source, which will benefit municipal authorities in term of increasing recycle rates in order to comply with regulations and make a profit. We found the analysis of the physical composition of MMSW as a fundamental method for municipalities to verify the separation rate at the source, and it is recommended to conduct this analysis regularly and monitor developments

Irreducible Representations of Diperiodic Groups

The irreducible representations of all of the 80 diperiodic groups, being the symmetries of the systems translationally periodical in two directions, are calculated. To this end, each of these groups is factorized as the product of a generalized translational group and an axial point group. The results are presented in the form of the tables, containing the matrices of the irreducible representations of the generators of the groups. General properties and some physical applications (degeneracy and topology of the energy bands, selection rules, etc.) are discussed.Comment: 30 pages, 5 figures, 28 tables, 18 refs, LaTex2.0

Nonlinear Band Structure in Bose Einstein Condensates: The Nonlinear Schr\"odinger Equation with a Kronig-Penney Potential

All Bloch states of the mean field of a Bose-Einstein condensate in the presence of a one dimensional lattice of impurities are presented in closed analytic form. The band structure is investigated by analyzing the stationary states of the nonlinear Schr\"odinger, or Gross-Pitaevskii, equation for both repulsive and attractive condensates. The appearance of swallowtails in the bands is examined and interpreted in terms of the condensates superfluid properties. The nonlinear stability properties of the Bloch states are described and the stable regions of the bands and swallowtails are mapped out. We find that the Kronig-Penney potential has the same properties as a sinusoidal potential; Bose-Einstein condensates are trapped in sinusoidal optical lattices. The Kronig-Penney potential has the advantage of being analytically tractable, unlike the sinusoidal potential, and, therefore, serves as a good model for experimental phenomena.Comment: Version 2. Fixed typos, added referenc

New Langevin and Gradient Thermostats for Rigid Body Dynamics

We introduce two new thermostats, one of Langevin type and one of gradient (Brownian) type, for rigid body dynamics. We formulate rotation using the quaternion representation of angular coordinates; both thermostats preserve the unit length of quaternions. The Langevin thermostat also ensures that the conjugate angular momenta stay within the tangent space of the quaternion coordinates, as required by the Hamiltonian dynamics of rigid bodies. We have constructed three geometric numerical integrators for the Langevin thermostat and one for the gradient thermostat. The numerical integrators reflect key properties of the thermostats themselves. Namely, they all preserve the unit length of quaternions, automatically, without the need of a projection onto the unit sphere. The Langevin integrators also ensure that the angular momenta remain within the tangent space of the quaternion coordinates. The Langevin integrators are quasi-symplectic and of weak order two. The numerical method for the gradient thermostat is of weak order one. Its construction exploits ideas of Lie-group type integrators for differential equations on manifolds. We numerically compare the discretization errors of the Langevin integrators, as well as the efficiency of the gradient integrator compared to the Langevin ones when used in the simulation of rigid TIP4P water model with smoothly truncated electrostatic interactions. We observe that the gradient integrator is computationally less efficient than the Langevin integrators. We also compare the relative accuracy of the Langevin integrators in evaluating various static quantities and give recommendations as to the choice of an appropriate integrator.Comment: 16 pages, 4 figure

Modified group projectors: tight binding method

Modified group projector technique for induced representations is a powerful tool for calculation and symmetry quantum numbers assignation of a tight binding Hamiltonian energy bands of crystals. Namely, the induced type structure of such a Hamiltonian enables efficient application of the procedure: only the interior representations of the orbit stabilizers are to be considered. Then the generalized Bloch eigen functions are obtained naturally by the expansion to the whole state space. The method is applied to the electronic pi-bands of the single wall carbon nanotubes: together with dispersion relations, their complete symmetry assignation by the full symmetry (line) groups and the corresponding symmetry-adapted eigen function are found.Comment: 10 pages 1 figur