Questions tagged [chemistry]
For questions regarding (or related to) applications of quantum information theory in chemistry or applications of chemistry in quantum computing.
16
questions with no upvoted or accepted answers
4
votes
1
answer
480
views
Simulation of a helium molecule using Qskit
I am trying to compute the ground state energy of He-He using VQE. For this purpose I have utilized Qskit and have written the following script:
...
- 41
3
votes
1
answer
207
views
What is the convention of indices for the one and two-body integrals in qiskit
I was able to calculate the one and two-body integrals for the H2 with the following code
...
- 890
3
votes
1
answer
302
views
VQE jobs do not appear in queue
I am trying to calculate the ground state energy of some simple molecules using 'MolecularGroundStateEnergy' tools in qiskit. When I run the calculations for very small molecules (e.g. H2, HeH+) the ...
- 57
3
votes
0
answers
157
views
How to apply unitary coupled cluster to a spin problem?
I understand how to apply UCC to a problem formulated in a second-quantized (fermion) form: you start with some state and then create a unitary operator out of single-body (or double-, triple- and so ...
- 664
3
votes
0
answers
33
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Can one make NV centred type qubits from analogus materials in the periodic table?
Can one replace Nitrogen with Phosphorus and Carbon with Silicon and so on?
What would be the conditions that would preclude such a realisation? Are there any implemenations so far?
- 389
3
votes
0
answers
45
views
Spin precession using a laser
According to Christopher Monroe: "Modular Ion Trap Quantum Networks: Going Big", the hyperfine states of the valence electron in the Yb+ is used as a qubit. I know that we can change the spin ...
- 583
2
votes
0
answers
53
views
Reproducing Hydrogen Molecule Hamiltonian in OpenFermion
I am learning quantum chemistry at the moment and I'm trying to understand the Hamiltonian generated by the OpenFermion package. I'm now stuck at understanding how openfermion calculates the ...
QF2QP
2
votes
0
answers
71
views
Save output, wavefunction file and orbital information in Qiskit
I am going through LiH ground state energy calculation. I would like to know how to save the output file in Qiskit as one would do in classical computing using software like Gaussian or Psi4.
Also, ...
- 31
2
votes
0
answers
217
views
Calculating energy function with 1&2-RDM (reduced density matrix) in Qiskit
I am now working on designing quantum error mitigation with variational quantum eigensolvers (VQE). I need to get the 1&2-RDM from Qiskit, which has already been realized by Openchemist pakages ...
- 675
1
vote
0
answers
32
views
Quantum simulation for solving complicated hamiltonians exactly
Currently an undergrad in chemsitry taking a quantum computing class and I'm looking for a topic for small project involving literary review of QC articles. I was wondering if quantum computing can be ...
- 11
1
vote
1
answer
207
views
Qiskit - nuclear repulsion energy derivative
I know a function in PSI4 computing a nuclear repulsion energy derivative located in psi4.core.Molecule.
Is there a possibility to access such function from Qiskit interface? By this "interface&...
- 223
1
vote
0
answers
100
views
Why Measurement Error Mitigation does not seem to improve the result of VQE?
I try to follow https://github.com/Qiskit/qiskit-tutorials/blob/master/tutorials/algorithms/03_vqe_simulation_with_noise.ipynb to perform measurement error mitigation for calculating H2 energy with ...
- 890
1
vote
0
answers
114
views
Is there a connection between the definitions of one- and two-particle reduced density matrices?
In quantum chemistry, there are concepts about one-particle reduced density matrix (1-RDM) and similarly, the two-particle reduced density matrix (2-RDM).
Generally, for an $n$ particle wavefunction $|...
- 79
0
votes
1
answer
85
views
Remove Orbitals in FreezeCoreTransformer (qiskit)
In Qiskit's VQE tutorial, the FreezeCoreTransformer is used and some orbitals are removed. In the particular case of LiH, they remove [-2,-3] orbitals. Why are the orbitals indexed in this way? How ...
0
votes
0
answers
26
views
Obtaining non spin traced 3 and 4-RDM in MO basis from MP2 calculation
For an algorithm to be implemented on qiskit, I am trying to obtain 3 and 4 RDMs after an MP2 calculation. I have been trying a lot to find any module or package that could calculate these quantities ...
- 25
0
votes
0
answers
194
views
Molecular Docking using Quantum Computing
I would like to ask if somebody could suggest me a pair of ligand-Protein which had been validated and the corresponding resulting drug is already being used commercially.
I am interested in ...
