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Top Questions
33
votes
What correlation effects are included in DFT?
density-functional-theory
correlation-energy
asked Apr 28, 2020 at 19:57
mattermodeling.stackexchange.com
30
votes
What is the current status of machine learning applied to materials or molecular systems?
reference-request
machine-learning
asked Apr 28, 2020 at 20:37
mattermodeling.stackexchange.com
27
votes
What are the best functionals for transition metal compounds?
density-functional-theory
functional
asked Apr 30, 2020 at 20:09
mattermodeling.stackexchange.com
22
votes
Validity of adiabatic approximation in TDDFT
td-dft
asked May 3, 2020 at 0:33
mattermodeling.stackexchange.com
20
votes
Are plane-wave basis sets reliable for modeling adsorption processes?
basis-sets
surfaces
asked Apr 29, 2020 at 20:28
mattermodeling.stackexchange.com
17
votes
How can reactivity indices be calculated in a time-dependent scheme?
density-functional-theory
td-dft
conceptual-dft
asked May 3, 2020 at 4:59
mattermodeling.stackexchange.com
17
votes
What exactly is a topological insulator and how to recognize one from band structure?
condensed-matter
topological-insulators
asked May 11, 2020 at 17:24
mattermodeling.stackexchange.com
15
votes
What are the computational limits of explicitly correlated methods?
electronic-structure
electron-correlation
explicitly-correlated-methods
asked May 15, 2020 at 16:07
mattermodeling.stackexchange.com
15
votes
On mass polarization terms
quantum-mechanics
relativistic
non-adiabatic
asked May 18, 2020 at 23:27
mattermodeling.stackexchange.com
14
votes
Appropriate functionals for prediction of NMR spectra of transition metal compounds
density-functional-theory
cdft
bdft
transition-metals
nuclear-magnetic-resonance
asked May 2, 2020 at 0:12
mattermodeling.stackexchange.com
1
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Top Answers
16
How does the Hartree-Fock method improve on Hartree after considering the wavefunction that takes the anti-symmetry property into account?
mattermodeling.stackexchange.com
14
What are the common acronyms in Materials Modelling?
mattermodeling.stackexchange.com
9
What are the scientific justifications of the binding energy equation?
mattermodeling.stackexchange.com
8
Definition of electron density in DFT
physics.stackexchange.com
6
What are modern approaches to describe and/or quantify aromaticity?
chemistry.stackexchange.com
6
How can we combine all the three gas laws into a single ideal gas equation?
chemistry.stackexchange.com
6
Is there any quantum physics book that treats covalent bonding systematically?
physics.stackexchange.com
5
How can isotope labelling be used to determine the mechanism of ether cleavage with hydrogen iodide?
chemistry.stackexchange.com
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