Efficient algorithm of the transcorrelated method for periodic systems

The transcorrelated (TC) method is one of the promising wave-function-based approaches for the first-principles electronic structure calculations. In this method, the many-body wave function is approximated as the Jastrow-Slater type and one-electron orbitals in the Slater determinant are optimized with a one-body self-consistent-field equation such as that in the Hartree-Fock (HF) method. Although the TC method has yielded good results for both molecules and solids, its computational cost in solid-state calculations, being of order O(N(k)(3)N(b)(3)) with N(k) and N(b) the respective numbers of k-points and bands, has for some years hindered its wide application in condensed matter physics. Although an efficient algorithm was proposed for a Gaussian basis set, that algorithm is not applicable to a plane-wave basis that is suited to and widely used in solid-state calculations. In this paper, we present a new efficient algorithm of the TC method for the plane-wave basis or an arbitrary basis function set expanded in terms of plane waves, with which the computational cost of the TC method scales as O(N(k)(2)N(b) (2)). This is the same as that of the HF method. We applied the TC method with the new algorithm to obtain converged band structure and cell parameters of some semiconductors.     

Estimation of inter-atomic force constants and phonon dispersion using correlation effects among thermal displacement of atoms in Ge

Neutron diffraction measurements have been performed on powder Ge at 6, 150 and 300 K. Oscillatory diffuse scattering intensity is clearly observed at 150 and 300 K. The diffuse scattering theory including correlation effects among thermal displacements of atoms is applied to background function in the Rietveld analysis. The inter-atomic distance and temperature dependence of the values of correlation effects are discussed. The force constants among the first, second and third nearest neighboring atoms in Ge are obtained from the values of correlation effects and Debye-Waller temperature parameters. A phonon dispersion spectrum in Λ [111] direction for Ge crystal has also been calculated at 80 K using inter-atomic force constants and the crystal structure.     

Experimental signature of medium modifications for rho and omega mesons in the 12 GeV p+A reactions

The invariant mass spectra of e+e- pairs produced in 12 GeV proton-induced nuclear reactions are measured at the KEK Proton Synchrotron. On the low-mass side of the meson peak, a significant enhancement over the known hadronic sources has been observed. The mass spectra, including the excess, are well reproduced by a model that takes into account the density dependence of the vector meson mass modification, as theoretically predicted.     

Compensation for the thermal effect in the second-harmonic generation of a Q-switched nanosecond-kilohertz Nd:YVO4 laser

We report the quantitative relationship between the phase-matching condition and the surrounding temperature in a critical phase-matching second-harmonic generation of a Q-switched Nd:YVO₄ laser with a high repetition rate. The thermal effect can be effectively compensated for by appropriately changing the phase-matching angle with respect to the surrounding temperature of a nonlinear optical crystal. A stable wavelength conversion from the 1064 nm fundamental to the 532 nm second harmonic in a type-I critical phase-matching lithium triborate crystal is experimentally achieved and the corresponding conversion efficiency up to 70% is obtained.