Tight-binding calculations of the elastic constants and phonons of hcp Zr: Complications due to anisotropic stress and long-range forces

2006 ◽  
Vol 74 (5) ◽  
Author(s):  
I. Schnell ◽  
M. D. Jones ◽  
S. P. Rudin ◽  
R. C. Albers
Keyword(s):  
Long Range ◽  
Elastic Constants ◽  
Tight Binding ◽  
Anisotropic Stress

scholarly journals Localization properties of a one-dimensional tight-binding model with nonrandom long-range intersite interactions

2005 ◽  
Vol 71 (17) ◽  
Author(s):  
F. A. B. F. de Moura ◽  
A. V. Malyshev ◽  
M. L. Lyra ◽  
V. A. Malyshev ◽  
F. Domínguez-Adame
Keyword(s):  
Long Range ◽  
Tight Binding ◽  
Tight Binding Model ◽  
Binding Model ◽  
One Dimensional

ISODEC: software for calculating diffraction elastic constants

2012 ◽  
Vol 45 (3) ◽  
pp. 573-574 ◽  
Author(s):  
Thomas Gnäupel-Herold
Keyword(s):  
Distribution Function ◽  
Elastic Constants ◽  
Orientation Distribution Function ◽  
Lattice Strain ◽  
Orientation Distribution ◽  
Preferred Orientation ◽  
Stress Factors ◽  
Text Format ◽  
Anisotropic Stress ◽  
Mixing Ratios

A program is introduced that calculates diffraction elastic constants for the Reuss, modified Voigt, Hill, Kröner and inverse Kröner models. For materials with preferred orientation it uses the orientation distribution function (ODF) to calculate the anisotropic stress factors. The ODF is read in text format as output from the freely available texture programspopLAandMTEX. The software also calculates the orientation-dependent mixing ratios of intensities of overlapped reflections, anisotropic bulk constants, and stress from lattice strain andvice versa.

scholarly journals Time-Dependent Long-Range Corrected Density-Functional Tight-Binding Method Combined with the Polarizable Continuum Model

2019 ◽  
Author(s):  
Yoshio Nishimoto
Keyword(s):  
Excited State ◽  
Long Range ◽  
Continuum Model ◽  
Density Functional ◽  
Tight Binding ◽  
Polarizable Continuum Model ◽  
Time Dependent ◽  
Dual Emission ◽  
Tight Binding Method ◽  
Polarizable Continuum

In this study, excited-state free energies and geometries were efficiently evaluated using a linear-response time-dependent long-range corrected density-functional tight-binding method integrated with the polarizable continuum model (TD-LC-DFTB/PCM). Although the LC-DFTB method required the evaluation of the exchange-type term, which was moderately computationally expensive, a single evaluation of the excited-state gradient for a system consisting of more than 1000 atoms in a vacuum was completed within 30 minutes using one CPU core. Benchmark calculations were conducted for 3-hydroxy avone, which exhibits dual emission: the absorption and enol-form emission wavelengths calculated by TD-LC-DFTB/PCM agreed well with those predicted based on density functional theory using a long-range corrected functional; however, there was a large error in the predicted keto-form emission wavelength. Further benchmark calculations for more than 20 molecules indicated that the conventional TD-DFTB method underestimated the absorption and 0-0 transition energies compared with those which were measured experimentally while the TD-LC-DFTB method systematically overestimated these metrics. Nevertheless, the agreement of the results of the TD-LC-DFTB method with those obtained by the CAM-B3LYP method demonstrates the potential of the TD-LC-DFTB/PCM method. Moreover, changing the range-separation parameter to 0.15 minimized this deviation.<br>

scholarly journals Long-range adiabatic quantum state transfer through a tight-binding chain as a quantum data bus

2012 ◽  
Vol 86 (1) ◽  
Author(s):  
Bing Chen ◽  
Wei Fan ◽  
Yan Xu ◽  
Zhao-yang Chen ◽  
Xun-li Feng ◽  
...  
Keyword(s):  
Long Range ◽  
Quantum State ◽  
Tight Binding ◽  
Quantum State Transfer ◽  
State Transfer ◽  
Data Bus
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