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.
16
questions
-1
votes
0answers
26 views
Steps in Hartree-Fock method [closed]
Are the steps of the Hartree-Fock method just those for the self-consistent field method or is there something else that I am missing?
4
votes
1answer
87 views
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 ...
4
votes
0answers
25 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 ...
5
votes
1answer
158 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
...
3
votes
1answer
44 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
286 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
117 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
71 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
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 ...
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 ...
4
votes
1answer
149 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
97 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
170 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 ...
5
votes
1answer
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 ...
