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Tyberius
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  • Member for 3 years, 11 months
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31 votes
3 answers
517 views

Why does orbital-free DFT scale linearly with system size?

27 votes
2 answers
595 views

How to determine, a priori, whether a compound has multireference character?

23 votes
1 answer
273 views

When do relativistic effects need to be explicitly included?

22 votes
2 answers
168 views

How are charge transfer processes modeled in materials?

21 votes
0 answers
237 views

Is there a software that can do derivatives with respect to user defined vibrational modes?

19 votes
1 answer
516 views

Retrieving Translational and Rotational Modes

18 votes
1 answer
182 views

Discrepancy between numerical and transformed derivatives

18 votes
1 answer
383 views

Exchange-Correlation Two-Electron Integrals

17 votes
2 answers
441 views

How does a complete basis set remove Pulay forces/stress?

17 votes
2 answers
145 views

What approaches are employed to treat amorphous materials?

17 votes
2 answers
294 views

General Techniques for Smart Sampling in Matter Machine Learning?

16 votes
2 answers
2k views

Open Source PyMol Conda Package: UnsatisfiableError

15 votes
1 answer
212 views

Tools for Valleytronic Research

15 votes
2 answers
614 views

Convergence by energy and/or density?

15 votes
1 answer
122 views

Functionals/basis sets optimized with respect to properties?

14 votes
1 answer
136 views

Approximation of Dyson's Equation

13 votes
3 answers
202 views

Physically motivated double hybrid DFT?

12 votes
1 answer
151 views

Justification for use of Screened Functionals

9 votes
1 answer
76 views

Extended Hybrid Methods

9 votes
1 answer
52 views

Approach for Higher Order Response Properties