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Questions tagged [uncertainty-analysis]

Questions about error analysis or uncertainty analysis, including error propagation, blocking analysis, etc.

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17 votes
3 answers
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Why is uncertainty not a big problem in computational chemistry?

The molecular Hamiltonian (or, for simplicity, the Fock operator) contains coulomb potentials as well as momentum operators. To evaluate the coulomb potential, we need to know where the electrons are. ...
M0M0's user avatar
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11 votes
1 answer
143 views

How can I quantify the uncertainty of thermal molecule properties in molecular dynamics simulations?

When doing molecular dynamics simulations, there are countless sources of error (i.e. approximations and numerics). Molecular dynamics can be used to determine intrinsic thermal properties such as ...
BernhardWebstudio's user avatar
8 votes
1 answer
98 views

What software can perform block analysis on time sequence data?

I have a .xyz file for a trajectory and I want to perform block analysis on it, and to find the decorrelation time and to perform analysis on that as well. What ...
fireball.1's user avatar
  • 1,083