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
1 vote
2 answers
49 views

Why does Parity mapping allow 2 qubit reduction?

when mapping from fermionic to qubit hamiltonian, using Parity mapper allow us to reduce 2 qubit in the final hamiltonian. I would like to understand which kind of symmetries are being used and how it ...
user avatar
  • 113
1 vote
1 answer
42 views

Jordan-Wigner map for ionic molecule H_2^+

I want to derive the Hamiltonian of the ion molecule $H_2^+$ by making use of Jordan-Wigner map. Thus, I used qiskit nature. I wrote down the same command given in qiskit nature. The only difference ...
user avatar
0 votes
0 answers
21 views

How to use QubitConverter and ParityMapper to do chemistry simulation?

After viewing the question: Hamiltonian & QubitMappingType cannot be imported from qiskit.chemistry.core, I also want to implement the same Jupyter notebook and browsed the response below. However,...
user avatar
0 votes
0 answers
22 views

Qiskit - How to extract part of Hamiltonian?

Working on electronic structure problems, the Hamiltonian in second quantization is given by $$ \widehat{H} = \sum_{pq} h_{pq} \widehat{E}_{pq} + \frac{1}{2} \sum_{pqrs} g_{pqrs} \widehat{e}_{pqrs}, $$...
user avatar
  • 187
1 vote
1 answer
101 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&...
user avatar
  • 187
1 vote
1 answer
43 views

Evaluating $\texttt{FermionOperator}$ equality in Openfermion

Apologies if this is the wrong place to ask this kind of question. I have a simple question about Openfermion. I have two normal ordered FermionOperators ...
user avatar
3 votes
1 answer
176 views

How to construct a parameterised UCCSD ansatz?

I want to try the UCC ansatz for problems other than quantum chemistry. For that I want to 'extract' the UCC ansatz (say from Qiskit) and supply it to my own VQE: I need a parameterised circuit where ...
user avatar
  • 475
4 votes
1 answer
124 views

Is molecule simulation by quantum computing critical for drug discovery?

It is often said that the molecule simulation for drug discovery will be one of the most important applications of Quantum Computing (QC). As we all know that the entire process of new drug discovery ...
user avatar
  • 325
8 votes
1 answer
544 views

Roughly speaking, How many qubits will be needed to study (or simulate) a molecule such as: C29H31N7O?

It is often said that one of the early applications for Quantum Computers will be drug discovery. Q: Roughly speaking, How many qubits will be needed to study (or simulate) a molecule such as: $C_{29}...
user avatar
  • 325
2 votes
0 answers
47 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, ...
user avatar
  • 21
2 votes
1 answer
296 views

How to calculate the Hartree-Fock energy in Qiskit?

I am wondering how to calculate the Hartree-Fock energy efficiently using Qiskit. For one can get the Hartree-Fock state efficiently in Qiskit, however, it seems that it is not so obvious to get the ...
user avatar
4 votes
1 answer
392 views

Molecular orbitals in Qiskit

During the same minute as asking this question, I also asked this at Matter Modeling SE. In Qiskit, each qubit corrrespond to one spin orbital. For example, the $\text{N}_2$ molecule have 10 molecular ...
user avatar
2 votes
1 answer
112 views

From general Hamiltonian to Ising Hamiltonian

I would like to convert my qubit hamiltonian fom the HeH+ system that I have obtained using Qiskit to an Ising or QUBO model. I have seen multiples examples from QUBO to Qubit Hamiltonian but on the ...
user avatar
  • 113
1 vote
1 answer
60 views

Why the last IBMQ job of my VQE have just one circuit?

I am running a VQE over the H2 molecule on ibmq_quito and I set a callback function to save all jobs id's of all iterations. When I check the penultimate job (and the previous ones), I have 2 circuits ...
user avatar
  • 113
5 votes
1 answer
150 views

Is VQE or one of its variations enough to help with medicine development?

One of the reasons quantum computing is often hyped in media is because of how it'll help with vaccine and medicine development. For example, this article in Financial Express and this other in ...
user avatar
  • 2,631
4 votes
2 answers
203 views

How do I identify a VQE job run in real hardware?

I am running a VQEUCCFactory for H2 on a real hardware device. ...
user avatar
  • 113
5 votes
1 answer
182 views

Use one_body_integrals to know which orbitals to freeze in ElectronicStructureProblem

In exercise 5 of the this year's IBM Quantum Challenge, you need to use the FreezeCoreTransformer (along two_qubit_reduction and ...
user avatar
  • 2,631
2 votes
1 answer
317 views

Add FreezeCoreOrbitals on ElectronicStructureProblem

I want to freeze core orbitals of my molecule and I know ElectronicStructureProblem has the possibility (es_problem = ElectronicStructureProblem(driver=driver, q_molecule_transformers=...
user avatar
  • 113
1 vote
1 answer
105 views

How do I work with Gaussian in Qiskit?

I am trying to run this Qiskit Nature tutorial (Vibrational Structure) and it uses the GaussianForceDriver. Every time I run the Gaussian job from Qiskit I get this message: ...
user avatar
  • 113
0 votes
1 answer
79 views

Getting the current variational parameters in Qiskit

I am right now using variational quantum eigensolver (VQE) to calculate the ground state of some molecules, like H2, by qiskit. The quesiton is that how to get the current parameters of the varaional ...
user avatar
0 votes
0 answers
140 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 ...
user avatar
2 votes
1 answer
160 views

Fermionic commutation relation using Jordan-Wigner transformation

How to show in detailed steps that Fermionic annihilation and creation operators under Jordan-Wigner transformation satisfy the Fermionic commutation relation $\{\hat{a}_i,\hat{a}_j\}= \{\hat{a}_i^\...
user avatar
  • 495
4 votes
3 answers
107 views

Why does joint ground state not change under action of beam splitting unitary operator?

How can one show that $\hat{U}|00\rangle=|00\rangle$ where $\hat{U}=e^{-igt(\hat{a}^\dagger_2\hat{a}_1+\hat{a}^\dagger_1\hat{a}_2)}$ and $|00\rangle$ is the unique joint zero eigenstate of the ...
user avatar
  • 495
8 votes
3 answers
333 views

If a Hamiltonian is quadratic in the ladder operator, why is its time evolution linear in the ladder operator?

How can one show that $\hat{U}^\dagger\hat{a}\hat{U}$ (with $\hat{U} =e^{-i\hat{H}t}$) involves only linear orders of the ladder operator, when $H$ is the general quadratic Hamiltonian $(\hat{H} = \...
user avatar
  • 495
4 votes
2 answers
193 views

Fermionic occupation operator and nearest neighbor Fermionic hopping interaction as a qubit operator

How to express Fermionic occupation operator $(\hat{a}_j^\dagger\hat{a}_j)$ and nearest neighbor Fermionic hopping interaction ($H_h= J\sum_{i=1}\hat{a}_i^\dagger \hat{a}_{i+1}+\hat{a}_{i+1}^\dagger \...
user avatar
  • 495
2 votes
2 answers
219 views

Need some help with simulating molecules with VQE

I have studied the example of the simulation of LiH molecule in Learning Quantum Computation using Qiskit. It is available on this link: https://qiskit.org/textbook/ch-applications/vqe-molecules.html#...
user avatar
2 votes
0 answers
134 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 ...
user avatar
4 votes
1 answer
317 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: ...
user avatar
2 votes
1 answer
182 views

No. of bits in 160 qubits computer [duplicate]

I read in a book that (https://hub.packtpub.com/quantum-expert-robert-sutor-explains-the-basics-of-quantum-computing/) 160 qubits (quantum bits) could hold $2^{160} \approx1.46\times 10^{48}$ bits ...
user avatar
2 votes
1 answer
117 views

How to improve accuracy of ground energy values from a VQE

Using the Qiskit textbook I have been using a VQE to find the ground state energy of Hydrogen at different interatomic distances on a quantum machine. However, the average energy value I will always ...
user avatar
  • 61
1 vote
0 answers
64 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 $|...
user avatar
3 votes
4 answers
107 views

Where can I get circuits of interest to quantum chemistry to try and simplify?

I am a computer science undergraduate working on a project in simplifying quantum circuits (using the ZX-calculus). I was hoping to try to simplify some circuits of interest rather than randomly ...
user avatar
  • 473
2 votes
1 answer
258 views

Why VQE gives an incorrect ground state energy for a chain of 4 hydrogen atoms?

I am a bit hesitant to ask this very specific question, as I feel other people need not benefit from it. But since I have struggled for a while, and I think I should get some help. So I am using VQE ...
user avatar
  • 830
2 votes
1 answer
267 views

How is the Hartree accuracy calculated between the exact and VQE results?

In the Simulating Molecules using VQE section of the Qiskit textbook it states an accuracy of $0.0016$ Hartree between the exact and ...
user avatar
  • 371
2 votes
1 answer
140 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 ...
user avatar
  • 830
8 votes
1 answer
197 views

Impact of ordering Hamiltonian terms for Trotterization

In Trotterization, the typical Hamiltonian considered is: $$ H = \sum_{p, q} h_{pq} a^{\dagger}_p a_q + \sum_{p, q, r, s} a^{\dagger}_p a^{\dagger}_q a_r a_s $$ Which is then converted into a sequence ...
user avatar
  • 1,521
7 votes
1 answer
156 views

What are some current applications of Quantum Computing in drug discovery? Are there any test examples of this?

I am interested in applying the power of Quantum Computing to drug discovery. Although I realize that quantum computing is limited in regards to modeling drug-like compounds and their interactions ...
user avatar
  • 345
3 votes
1 answer
223 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 ...
user avatar
  • 57
1 vote
1 answer
172 views

Readout using an NMR spectrum

I'm trying to understand how to read results from an NMR quantum computer. According to Nielsen and Chuang: The principal output is the free induction decay signal $$V(t) = V_0\text{Tr}\left[e^{-...
user avatar
  • 353
2 votes
1 answer
218 views

Modifying Qiskit Hamiltonian

I'm fairly new to the Qiskit API. I was wondering if I could get some assistance with trying to implement our technique of projecting out a new Hamiltonian from the ground-state Hamiltonian. The ...
user avatar
  • 21
6 votes
1 answer
143 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 ...
user avatar
5 votes
1 answer
57 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 ...
user avatar
11 votes
2 answers
1k 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 ...
user avatar
  • 1,024
3 votes
1 answer
56 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 ...
user avatar
6 votes
1 answer
469 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 ...
user avatar
2 votes
1 answer
295 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 ...
user avatar
3 votes
0 answers
141 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 ...
user avatar
3 votes
0 answers
31 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?
user avatar
3 votes
1 answer
54 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 ...
user avatar
2 votes
0 answers
35 views

Hamiltonian of the valence electron of Yb+ ion [closed]

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 ...
user avatar