An Overview of Quantum Espresso Suite

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IEEE EDS Nepal Chapter organized a virtual talk program in Kathmandu, Nepal on 30th June 2020. The talk was delivered by Dr. Rajendra Prasad Adhikari, Faculty of Kathmandu University, Dhulikhel, Nepal. The program was started at 3.00 PM and ended at 5 PM. Total number of participants were 49. Among them 9 IEEE members, and 2 IEE students and remaining were Physicist, Engineers and PhD students. Large number of questions were asked and he answered very satisfactorily. According to Dr. Adhikari, general overview of Quantum Espresso (QE) software suite, is one of the popular Density Functional Theory and beyond computational packages was explored. The talk program focused on how to install QE on Linux (windows as well). Fast Fourier Transform (FFT) along with the Basic Linear Algebra Subroutine (BLAS) and Linear Algebra Packages (LAPACK) installation process were also demonstrated, which are the supporting software for QE. Post installation process and how to run production calculation using QE was also discussed in the talk. He further stressed that the QE has broad application in the field of Materials Science and Engineering for material simulations and the simulated results can be compared with the experimental results.

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