12 votes
Accepted

Deep Neural Networks: Are they able to provide insights for the many-electron problem or DFT?

"However, it is notorious due to the exponential wall" That is completely true, though there's indeed some methods such as FCIQMC, SHCI, and DMRG that try to mitigate this: How to overcome ...
Nike Dattani - No Free Time's user avatar
9 votes

Can Machine Learning lead to the more accurate theories and methods for matter modeling?

It is certainly possible to develop ML models that yield more accurate results than would be possible without ML. One route to do this is through so-called "Δ-learning" where you use ML to ...
Andrew Rosen's user avatar
  • 7,361
7 votes

Can Machine Learning lead to the more accurate theories and methods for matter modeling?

Within Monte Carlo (MC) methods, there are a few areas of active research in this regard: Training ML models to identify phase transitions: In practice, it challenging to identify phase transitions ...
taciteloquence's user avatar
2 votes
Accepted

Is there a system of multiple interacting quantum particles for which the density can be obtained analytically?

Anyon suggested the Hubbard chain: "How about the Hubbard chain?" and Phil Hasnip suggested Hooke's atom: "What about Hooke's atom? It's a 3D system of 2 fully-interacting electrons, ...
1 vote

Inverse Matrix Calculation

This sounds like you are doing something wrong. Even in a non-orthogonal basis the diagonal $\mathbf S$ matrix has the identity matrix in the diagonal. There could be a number of reasons why this ...
nickpapior's user avatar
  • 3,316

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