16 votes
Accepted

Why is uncertainty not a big problem in computational chemistry?

Following your arguments, we would see also a 'violation' of the Heisenberg uncertainty principle (HUP) in single-particle quantum mechanics, e.g. in a Hamiltonian of a particle in an external ...
  • 609
12 votes

Why is uncertainty not a big problem in computational chemistry?

Indeed, due to the uncertainty relation, the electrons in a molecule do not have a definite potential energy, nor do they have a definite kinetic energy (yet they have well-defined expectation values ...
  • 8,036
9 votes

Why is uncertainty not a big problem in computational chemistry?

A common textbook statement of the uncertainty principle is: $$\tag{1} \Delta x \Delta p \ge \frac{\hbar}{2}, $$ where $\Delta x$ and $\Delta p$ are the uncertainties in measurements of the position $...
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8 votes
Accepted

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

The error of a MD simulation can be roughly partitioned into four contributions: Error due to short-period statistical fluctuations; Error due to poor- or non-ergodicity (in other words, extremely ...
  • 8,036
5 votes

What software can perform block analysis on time sequence data?

pyblock This simple Python code does a Flyvbjerg-Petersen blocking analysis on column(s) of data. It is also used in some larger softwae packages, such as NECI. You can run the code with the ...
  • 29.7k

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