Paulie Bao
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What is the largest system that has been studied by the coupled cluster method?
20 votes

ORCA The local pair-natural orbital (DLPNO) based coupled cluster method have been managed to investigate large organic molecule and small proteins (linear C150H302 (452 atoms, >8800 basis ...

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What is a good programming language for matter modeling?
15 votes

Python Python is definitely a good language for scientific calculation. The syntax is very simple. It is not hard to implement some novel method and conduct preliminary tests. The library is ...

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What does “strongly correlated” mean?
10 votes

Here is my summary of definition of strong correlated systems in different context. For ab initio electronic structure Hamiltonian The eigen value of the system can not be well approximated by single ...

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DeepMind just announced a breakthrough in protein folding, what are the consequences?
7 votes

Probably one of the important applications is Computer Aided Drug Discovery (CADD). If the protein structure could be accurately predicted, one could design protein-ligand docking on the binding ...

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How to write my own density functional theory (DFT) code in Python?
6 votes

I think this is an ambitious task. I suggest you to divide the writing DFT program into two subproblems: Writing an integration library for 1e and 2e electronic integrals. Construct a SCF ...

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CCSD and CISD size-consistency problem
2 votes

The issue might be numerical as well. At theory level, CCSD could be rigorously prove to be size extensive. However, in practice, when one solves CC residue equation numerically, there is some ...

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What are the advantages of plane wave basis?
2 votes

@Susi Lehtola Thanks for sharing the link. I agree that the linked question is more or less the same as the question here. However, I think most of the answers is limited to DFT. I know there are ...

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What limits the accuracy of ab initio methods in predicting the transition temperature of conventional superconductors?
1 votes

I am not an expert in superconductivity but I believe that the crucial interaction that dictate the conventional superconductivity is the phonon-electron interaction which in the language of quantum ...

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CASSCF and thermochemistry—effect of excited determinants on rotational and vibrational modes
0 votes

In some cases, we need to consider vibrational - rotational coupling. But this effect is normally weak since the rotational energy level (~1e-4 eV)is much smaller comparing with vibrational energy ...

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