Questions tagged [chemistry]

For questions regarding applications of quantum computing and quantum information theory in quantum chemistry or applications of chemistry in quantum computing architecture.

Filter by
Sorted by
Tagged with
3
votes
1answer
39 views

Primer for learning about quantum circuits simulating systems

I am interested in a couple of books or arXiv links to learn how to develop quantum circuits for the purpose of simulating quantum multi-body systems. Moreover, I am interested in learning how to ...
6
votes
1answer
246 views

Defining qubit operator from scratch

I'm a beginner with Qiskit and the Python language at all. Here is my question: One of the VQE function arguments is qubit operator (qubitOp). I saw some examples ...
2
votes
1answer
73 views

What are the rules that map the second-quantized fermionic Hamiltonian into spin-form in OpenFermion?

We can use OpenFermion to get the molecular Hamiltonian in the form of: $$H = \sum_{pq} h_{pq} a_p^\dagger a_q + \frac12 \sum_{pqrs} h_{pqrs} a_p^\dagger a_q^\dagger a_r a_s$$ and we can also use the ...
2
votes
0answers
39 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 ...
2
votes
0answers
26 views

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?
3
votes
1answer
32 views

Rabi oscillations with different energy differences

Please check this Rabi oscillations image1: Now, let's say I want to create a superposition of E1 and E2, so I started an EM field tuned to a frequency related to E2-E1. But, let's say there is ...
2
votes
0answers
20 views

Hamiltonian of the valence electron of Yb+ ion

Let's say I have chosen the valence electron of Yb+ as my qubit. I want to consider it's hyperfine structure as the two-level energy states. Are my following assumptions correct? If the magnetic ...
3
votes
0answers
30 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 ...
5
votes
1answer
182 views

What set of quantum logical operations can one use to benchmark spin Hamiltonians?

Chemistry background: In magnetic molecules, it is sometimes the case that one can adjust the time-independent Hamiltonian by chemical design. This means there is freedom to adjust parameters in the ...
4
votes
1answer
136 views

Electronic structure calculations and the Ising model: practical?

I was reading this paper which introduces a mapping from a qubit Hamiltonian to an Ising model. Firstly, the first step of the mapping seems to assume that we know an eigenstate of the system (correct ...
8
votes
1answer
93 views

Quantum chemistry: references

I have heard about Quantum chemistry as one of the main applications of quantum computers. However, I have not found concrete related articles with circuit-implementations for these applications. ...
8
votes
2answers
148 views

Quantum Chemistry and Quantum Computing

Predicting the energy of molecules to high accuracy during the course of a chemical reaction, which in turn allows us to predict reaction rates, equilibrium geometries, transition states among others ...