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Matter Modeling
Kevin J. May's user avatar
Kevin J. May's user avatar
Kevin J. May's user avatar
Kevin J. May
  • Member for 4 years, 3 months
  • Last seen more than 1 year ago
  • USA
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My research involved both theoretical modeling and experimental characterization of metal oxides for applications such as resistive memory and energy conversion/storage.

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26
What is the appropriate way of determining a value for the Hubbard-like potential U for LDA+U / GGA+U calculations?
May 30, 2020
answer
24
Calculating HSE06 band structures on Quantum ESPRESSO
Jun 4, 2020
answer
21
Quantum ESPRESSO vs VASP
May 21, 2020
answer
17
What are some approaches to modeling charged point defects in materials?
May 26, 2020
answer
16
How to "get my feet wet" in Density Functional Theory by simulating a water molecule using Python
May 24, 2020
answer
14
Si energy band values are not matching with literature values
Sep 26, 2020
answer
12
How does the atomic arrangement look like in a compound that has partial/mixed site occupancies
Jun 18, 2020
answer
11
k-points and ENCUT convergence tests before or after relaxation?
Aug 2, 2020
answer
11
Is the electronic band gap the only thing that is affected, when switching from standard KS-DFT to Hybrid functionals?
Jun 6, 2020
answer
10
How to construct a Tight-Binding Hamiltonian from first-principles computations?
May 23, 2020