Multidimensional replica-exchange method for free-energy calculations

We have developed a new simulation algorithm for free-energy calculations. The method is a multidimensional extension of the replica-exchange method. While pairs of replicas with different temperatures are exchanged during the simulation in the original replica-exchange method, pairs of replicas with different temperatures and/or different parameters of the potential energy are exchanged in the new algorithm. This greatly enhances the sampling of the conformational space and allows accurate calculations of free energy in a wide temperature range from a single simulation run, using the weighted histogram analysis method.Comment: 13 pages, (ReVTeX), 9 figures. J. Chem. Phys. 113 (2000), in pres

Paramagnetic Phase of a Heavy-Fermion Compound, CeFePO, Probed by 57Fe M\"{o}ssbauer Spectroscopy

57Fe M\"{o}ssbauer spectroscopy was applied to an iron-based layered compound CeFePO. At temperatures from 9.4 to 293 K, no magnetic splitting was observed in the M\"ossbauer spectra of CeFePO indicating a paramagnetic phase of the Fe magnetic sublattice. All the spectra were fitted with a small quadrupole splitting, and the Debye temperature of CeFePO was found to be \sim448 K. The isomer shift at room temperature, 0.32 mm/s, was almost equal to those of LnFeAsO (Ln = La, Ce, Sm). Comparing s-electron density using the isomer shifts and unit cell volumes, it was found that the Fe of CeFePO has a similar valence state to other layered iron-based quaternary oxypnictides except LaFePO

M\"{o}ssbauer study of the '11' iron-based superconductors parent compound Fe(1+x)Te

57Fe Moessbauer spectroscopy was applied to investigate the superconductor parent compound Fe(1+x)Te for x=0.06, 0.10, 0.14, 0.18 within the temperature range 4.2 K - 300 K. A spin density wave (SDW) within the iron atoms occupying regular tetrahedral sites was observed with the square root of the mean square amplitude at 4.2 K varying between 9.7 T and 15.7 T with increasing x. Three additional magnetic spectral components appeared due to the interstitial iron distributed over available sites between the Fe-Te layers. The excess iron showed hyperfine fields at approximately 16 T, 21 T and 49 T for three respective components at 4.2 K. The component with a large field of 49 T indicated the presence of isolated iron atoms with large localized magnetic moment in interstitial positions. Magnetic ordering of the interstitial iron disappeared in accordance with the fallout of the SDW with the increasing temperature

Renormalization group approach to vibrational energy transfer in protein

Renormalization group method is applied to the study of vibrational energy transfer in protein molecule. An effective Lagrangian and associated equations of motion to describe the resonant energy transfer are analyzed in terms of the first-order perturbative renormalization group theory that has been developed as a unified tool for global asymptotic analysis. After the elimination of singular terms associated with the Fermi resonance, amplitude equations to describe the slow dynamics of vibrational energy transfer are derived, which recover the result obtained by a technique developed in nonlinear optics [S.J. Lade, Y.S. Kivshar, Phys. Lett. A 372 (2008) 1077].Comment: 11 page

Detection of Diatomic Molecules in the Dust Forming Nova V2676 Oph

Novae are generally considered to be hot astronomical objects and show effective temperatures up to 10,000 K or higher at their visual maximum. But, it is theoretically predicted that the outer envelope of the nova outflow can become cool enough to form molecules that would be dissociated at high temperatures. We detected strong absorption bands of C2 and CN radicals in the optical spectrum of Nova V2676 Oph, a very slow nova with dust formation. This is the first report of the detection of C2 and the second one of CN in novae during outburst. Although such simple molecules are predicted to form in the envelope of the outflow based on previous studies, there are few reports of their detection. In the case of V2676 Oph, the presence of the molecular envelope is considered to be very transient, lasting several days only

Page charge of D-branes and its behavior in topologically nontrivial B-fields

The RR Page charges for the D(2p+1)-branes with B-field in type IIB supergravity are constructed consistently from brane source currents. The resulting Page charges are B-independent in the nontrivial and intricate way. It is found that in topologically trivial B-field the Page charge is conserved, but in the topologically nontrivial B-field it is no longer to be conserved, instead there is a jump between two Page charges defined in each patch, and we interpret this jump as Hanany-Witten effect.Comment: 25 pages, 4 figures, typos corrected and reference adde

Electronic and Magnetic Phase Diagram of a Superconductor, SmFeAsO1-xFx

A crystallographic and magnetic phase diagram of SmFeAsO1-xFx is determined as a function of x in terms of temperature based on electrical transport and magnetization, synchrotron powder x-ray diffraction, 57Fe Mossbauer spectra (MS), and 149Sm nuclear resonant forward scattering (NRFS) measurements. MS revealed that the magnetic moments of Fe were aligned antiferromagnetically at ~144 K (TN(Fe)). The magnetic moment of Fe (MFe) is estimated to be 0.34 myuB/Fe at 4.2 K for undoped SmFeAsO; MFe is quenched in superconducting F-doped SmFeAsO. 149Sm NRFS spectra revealed that the magnetic moments of Sm start to order antiferromagnetically at 5.6 K (undoped) and 4.4 K (TN(Sm)) (x = 0.069). Results clearly indicate that the antiferromagnetic Sm sublattice coexists with the superconducting phase in SmFeAsO1-xFx below TN(Sm), while antiferromagnetic Fe sublattice does not coexist with the superconducting phase.Comment: Accepted in New Journal of Physic

Supersymmetric D-brane Bound States with B-field and Higher Dimensional Instantons on Noncommutative Geometry

We classify supersymmetric D0-Dp bound states with a non-zero B-field by considering T-dualities of intersecting branes at angles. Especially, we find that the D0-D8 system with the B-field preserves 1/16, 1/8 and 3/16 of supercharges if the B-field satisfies the ``(anti-)self-dual'' condition in dimension eight. The D0-branes in this system are described by eight dimensional instantons on non-commutative R^8. We also discuss the extended ADHM construction of the eight-dimensional instantons and its deformation by the B-field. The modified ADHM equations admit a sort of the `fuzzy sphere' (embeddings of SU(2)) solution.Comment: 20 pages, LaTeX file, typos corrected and references adde