Questions tagged [chemistry]

For questions regarding (or related to) applications of quantum information theory in chemistry or applications of chemistry in quantum computing.

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2 answers
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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 ...
Greenstick's user avatar
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8 votes
3 answers
448 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} = \...
heromano's user avatar
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7 votes
1 answer
265 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 ...
Rob James's user avatar
  • 355
6 votes
1 answer
165 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 ...
Enrique Segura's user avatar
4 votes
2 answers
429 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 \...
heromano's user avatar
  • 525
3 votes
1 answer
279 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 ...
fagd's user avatar
  • 940
2 votes
1 answer
338 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 ...
Manu Chadha's user avatar