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# 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.

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### Developing quantum circuits for specific quantum chemistry configurations

I am interested in learning more about the following: would it be possible for me to simulate a molecule consisting of copper ions through a quantum circuit? And if so, can that circuit allow me to ...
24 views

### Do we know anything about the computational complexity of the exchange-correlation functional?

Density functional theory is based on the Hohenberg-Kohn (HK) theorems and aims to compute the ground-state many-body wavefunction of a physical material and/or molecules. To put it simply, the HK ...
134 views

### Number of Qubits Required for Simulation of Caffeine and Penicillin Molecules

I recently read this report from BCG, which stated: For scientists trying to design a compound that will attach itself to, and modify, a target disease pathway, the critical first step is to ...
43 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 ...
271 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 ...
105 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 ...
65 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 ...
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?
33 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 ...
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 ...
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 ...
186 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 ...
148 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 ...