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Matter Modeling

Altruist

 Altruist
First bounty you manually award on another person's question.
Awarded 14 times.
Have experimental electron densities ever been used in a DFT calculation?
Awarded Jan 7, 2023 at 23:52
How do I know if the reconstruction in the picture is a 2x2 reconstruction?
Awarded Apr 1, 2022 at 9:25
How to explain Density Functional Theory results to an experimentalist?
Awarded Oct 13, 2020 at 22:56
Is there any reason not to sum the kinetic and potential energy from an NPT simulation to get internal energy?
Awarded Sep 5, 2020 at 19:31
What are the types of DFT?
Awarded Sep 1, 2020 at 14:10
What are some methods for modeling bulk phase infrared spectra?
Awarded Aug 4, 2020 at 19:45
Is Heisenberg model or in its simplier form Ising model a good approximation to study magnetic systems?
Awarded Jul 16, 2020 at 19:16
What are some recent developments in density functional theory?
Awarded Jun 9, 2020 at 15:12
What significant matter modelling methods are implemented in commercial software, for which there is no freeware alternative?
Awarded May 28, 2020 at 15:12
How do you model quantum-confinement effects in optically active (e.g. plasmonic) mesoscopic structures?
Awarded May 25, 2020 at 6:07
Quantum ESPRESSO vs VASP
Awarded May 22, 2020 at 7:55
Difficult cases for converging Kohn-Sham SCF calculations
Awarded May 21, 2020 at 14:08
Calculation of the relative energies in a Spin Crossover material
Awarded May 14, 2020 at 19:36
Where is the extended Hückel method (EHM) still used today?
Awarded May 6, 2020 at 13:21