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most citedParallel Tempering Algorithm for Conformational Studies of Biological Molecules

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14 papers · 1 filter

cond-mat.supr-con2010★ 449 cited

Heavily electron-doped electronic structure and isotropic superconducting gap in AxFe2Se2 (A=K,Cs)

Y. Zhang, L. X. Yang, M. Xu +10

The low energy band structure and Fermi surface of the newly discovered superconductor, AxFe2Se2 (A=K,Cs), have been studied by angle-resolved photoemission spectroscopy. Compared…

cond-mat.str-el2010★ 41 cited

Anisotropic Electronic Structure of the Kondo Semiconductor CeFe2Al10 Studied by Optical Conductivity

Shin-ichi Kimura, Yuji Muro, Toshiro Takabatake

We report temperature-dependent polarized optical conductivity [] spectra of CeFeAl, which is a reference material for CeRuAl and CeOsAl with…

cond-mat.str-el2010★ 31 cited

Strong electron correlations in FeSb2: An optical investigation and comparison with RuSb2

A. Herzog, M. Marutzky, J. Sichelschmidt +4

We report investigations of the optical properties of the narrow gap semiconductor FeSb2 in comparison with the structural homolog RuSb2. In the infrared region the latter shows in…

quant-ph2010★ 46 cited

Controlling the sense of molecular rotation: classical vs quantum analysis

Yuri Khodorkovsky, Kenta Kitano, Hirokazu Hasegawa +2

Recently, it was predicted theoretically and verified experimentally that a pair of delayed and cross-polarized short laser pulses can create molecular ensembles with a well define…

cond-mat.str-el2010★ 5 cited

Photoinduced coherent oscillations in the one-dimensional two-orbital Hubbard model

Nobuya Maeshima, Ken-ichi Hino, Kenji Yonemitsu

We study photoinduced ultrafast coherent oscillations originating from orbital degrees of freedom in the one-dimensional two-orbital Hubbard model. By solving the time-dependent Sc…

cond-mat.str-el2010★ 13 cited

Temperature- and Magnetic-Field-Dependent Optical Properties of Heavy Quasiparticles in YbIr2Si2

T. Iizuka, S. Kimura, A. Herzog +4

We report the temperature- and magnetic-field-dependent optical conductivity spectra of the heavy electron metal YbIrSi. Upon cooling below the Kondo temperature ($T_{\rm K…

physics.comp-ph2010★ 183 cited

Tensor factorizations of local second-order Møller Plesset theory

Jun Yang, Yuki Kurashige, Frederick R. Manby +1

Efficient electronic structure methods can be built around efficient tensor representations of the wavefunction. Here we describe a general view of tensor factorization for the com…

physics.chem-ph2010★ 48 cited

Double core-hole electron spectroscopy for open-shell molecules: theoretical perspective

Motomichi Tashiro, Masahiro Ehara, Kiyoshi Ueda

We have theoretically investigated the double core-hole (DCH) states of the open-shell molecules and examined the possibility of DCH spectroscopy by means of X-ray two-photon photo…

cond-mat.str-el2010★ 76 cited

Electronic-Structure-Driven Magnetic Ordering in a Kondo Semiconductor CeOs2Al10

S. Kimura, T. Iizuka, H. Miyazaki +3

We report the anisotropic changes in the electronic structure of a Kondo semiconductor CeOsAl across an anomalous antiferromagnetic ordering temperature () of 29 K,…

physics.chem-ph2010★ 116 cited

Molecular double core-hole electron spectroscopy for chemical analysis

Motomichi Tashiro, Masahiro Ehara, Hironobu Fukuzawa +4

We explore the potential of double core hole electron spectroscopy for chemical analysis in terms of x-ray two-photon photoelectron spectroscopy (XTPPS). The creation of deep singl…

cond-mat.soft2010★ 49 cited

Multi-time density correlation functions in glass-forming liquids: Probing dynamical heterogeneity and its lifetime

Kang Kim, Shinji Saito

A multi-time extension of a density correlation function is introduced to reveal temporal information about dynamical heterogeneity in glass-forming liquids. We utilize a multi-tim…

physics.chem-ph2010★ 24 cited

Application of the R-matrix method to Photoionization of Molecules

Motomichi Tashiro

The R-matrix method has been used for theoretical calculation of electron collision with atoms and molecules for long years. The method was also formulated to treat photoionization…

cond-mat.str-el2010

Polaronic behavior of photoelectron spectra of Fe3O4 revealed by both hard X-ray and extremely low energy photons

Masato Kimura, Hidenori Fujiwara, Akira Sekiyama +14

Hard X-ray and extremely low energy bulk-sensitive photoelectron spectroscopy has been performed in the temperature range of 100-330 K for Fe3O4. In the high temperature phase just…

cond-mat.stat-mech2010★ 4 cited

Representation of the nonequilibrium steady-state distribution function for sheared granular systems

Song-Ho Chong, Michio Otsuki, Hisao Hayakawa

We derive the representation of the nonequilibrium steady-state distribution function which is expressed in terms of the excess free energy production. This representation resemble…