Efficient simulation of large materials clusters using the jaguar quantum chemistry program: Parallelization and wavefunction initialization

Jing Zhang; Andrew L. Weisman; Patrick Saitta; Richard A. Friesner

doi:10.1002/qua.25043

Efficient simulation of large materials clusters using the jaguar quantum chemistry program: Parallelization and wavefunction initialization

International Journal of Quantum Chemistry ◽

10.1002/qua.25043 ◽

2015 ◽

Vol 116 (5) ◽

pp. 357-368 ◽

Cited By ~ 3

Author(s):

Jing Zhang ◽

Andrew L. Weisman ◽

Patrick Saitta ◽

Richard A. Friesner

Keyword(s):

Quantum Chemistry ◽

Efficient Simulation ◽

Program Parallelization

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Reconstruction of complex shaped crack from ECT signals based on a fast forward solver using an advanced multi-media element

International Journal of Applied Electromagnetics and Mechanics ◽

10.3233/jae-209372 ◽

2020 ◽

Vol 64 (1-4) ◽

pp. 621-629

Author(s):

Yingsong Zhao ◽

Cherdpong Jomdecha ◽

Shejuan Xie ◽

Zhenmao Chen ◽

Pan Qi ◽

...

Keyword(s):

Coefficient Matrix ◽

Crack Edge ◽

Numerical Accuracy ◽

Gauss Point ◽

Current Testing ◽

Efficient Simulation ◽

Shaped Crack ◽

Multi Media ◽

Profile Reconstruction ◽

Crack Profile

In this paper, the conventional database type fast forward solver for efficient simulation of eddy current testing (ECT) signals is upgraded by using an advanced multi-media finite element (MME) at the crack edge for treating inversion of complex shaped crack. Because the analysis domain is limited at the crack region, the fast forward solver can significantly improve the numerical accuracy and efficiency once the coefficient matrices of the MME can be properly calculated. Instead of the Gauss point classification, a new scheme to calculate the coefficient matrix of the MME is proposed and implemented to upgrade the ECT fast forward solver. To verify its efficiency and the feasibility for reconstruction of complex shaped crack, several cracks were reconstructed through inverse analysis using the new MME scheme. The numerical results proved that the upgraded fast forward solver can give better accuracy for simulating ECT signals, and consequently gives better crack profile reconstruction.

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