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Tyberius
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  • Member for 3 years, 10 months
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31 votes
3 answers
512 views

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

27 votes
2 answers
554 views

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

23 votes
1 answer
267 views

When do relativistic effects need to be explicitly included?

22 votes
2 answers
167 views

How are charge transfer processes modeled in materials?

19 votes
1 answer
501 views

Retrieving Translational and Rotational Modes

19 votes
0 answers
229 views

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

18 votes
1 answer
180 views

Discrepancy between numerical and transformed derivatives

18 votes
1 answer
371 views

Exchange-Correlation Two-Electron Integrals

17 votes
2 answers
144 views

What approaches are employed to treat amorphous materials?

17 votes
2 answers
288 views

General Techniques for Smart Sampling in Matter Machine Learning?

16 votes
2 answers
2k views

Open Source PyMol Conda Package: UnsatisfiableError

16 votes
2 answers
405 views

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

15 votes
2 answers
579 views

Convergence by energy and/or density?

15 votes
1 answer
122 views

Functionals/basis sets optimized with respect to properties?

15 votes
1 answer
208 views

Tools for Valleytronic Research

14 votes
1 answer
131 views

Approximation of Dyson's Equation

13 votes
3 answers
201 views

Physically motivated double hybrid DFT?

12 votes
1 answer
149 views

Justification for use of Screened Functionals

9 votes
1 answer
74 views

Extended Hybrid Methods

9 votes
1 answer
52 views

Approach for Higher Order Response Properties