Questions tagged [quantum-computing]
For questions about how quantum computing algorithms/technology can be applied to problems of materials modeling.
21 questions
8 votes
0 answers
58 views
Interpretation of CI strings (in PySCF)
Note: I am coming from the field of quantum computing and posted a similar question at QCSE. My goal is to convert PySCF's wavefunction in terms of CI strings to a representation of a qubit state ...
GreenPhi
0 votes
1 answer
155 views
As a beginner in Computational Chemistry field,which configuration computer should I buy? [duplicate]
I am a undergrade students in chemistry major, I have great ambitions in Computational chemistry field.I want to do M.Sc and furthermore in this field.I want prepare myself for this from today.I want ...
1 vote
0 answers
193 views
Quantum computation of atoms using qubits
How can I simulate a hydrogen atom to IBM’s qubit composer? I’m looking to simulate the hydrogen atom on the distance of the proton with the electron. How can I find the complex-valued constants based ...
- 111
10 votes
1 answer
256 views
How to specify isotopes in PySCF?
I'm using Qiskit-Nature with PySCF driver to calculate PES of simple molecules. And my question is about PySCF. If there is a way to specify isotopes of atoms in PySCF, how may I do it? PS: I've ...
- 103
6 votes
0 answers
92 views
What matter modeling problems could be solved with 100 error-corrected qubits?
IBM, Infleqtion, QuEra, and other quantum hardware companies have announced roadmaps where they expect to have 100 or more error-corrected qubits by the end of the decade. It seems increasingly likely ...
- 6,884
7 votes
1 answer
433 views
Have quantum computers been proven to speed up any matter modeling algorithm?
Personally, I think quantum chemistry is one of the most promising applications for quantum computers because the problem itself is fundamentally quantum, so there is an obvious argument why we should ...
- 6,884
5 votes
0 answers
159 views
What are the most promising areas where quantum computers could advance quantum chemistry in the next 3-5 years?
A very similar question was asked about 4 years ago, but this is a fast moving field, so I think it warrants reexamining. What are the most promising areas where quantum computers could advance ...
- 6,884
3 votes
0 answers
472 views
Need Help Resolving Quantum ESPRESSO Calculation Error Linked to OpenMPI on Desktop
I tried to run my Quantum ESPRESSO calculations as I was used to do in my desktop. But they give me an error message linked to Openmpi, and I don't know how to solve it. Can someone please help me? ...
- 2,299
5 votes
1 answer
106 views
A matrix form used in the Quantum Annealer Eigensolver (QAE)
In the paper "Computing molecular excited states on a D‑Wave quantum annealer", PySCF is employed to compute the TDA matrix. Then a few of the lowest eigenvalues and eigenvectors of a TDA ...
- 151
3 votes
1 answer
235 views
Is a D-Wave quantum computer able to do TD-DFT calculations?
I was reading this paper (Computing molecular excited states on a D‑Wave quantum annealer) and wondering if I can make a QUBO model for the equations used in the TD-DFT energy calculation for the ...
- 151
5 votes
0 answers
187 views
How realistic is the use of classical analog electronic computers in solving the Schrödinger, Hartree-Fock, and Kohn-Sham equations?
Classical binary computer The classical binary computers, on which a Hartree-Fock (or density functional theory) calculation can be executed, already allows seeing a limit in their progress, mainly in ...
- 1,047
5 votes
0 answers
223 views
What is the ibrav value of a rhombohedral structure? [closed]
I have a rhombohedral structure The SYSTEM and CELL_PARAMETERS blocks looks like this: &SYSTEM ibrav = 0 A = 6.058435171 ...
- 2,299
4 votes
1 answer
217 views
Is there any useful application to estimating the expectation value for an Ising model without magnetic field?
In the same line of thoughts as this post, I am trying to understand better in which cases quantum computers could be useful to simulate materials under some constraints on what the quantum computer ...
8 votes
2 answers
349 views
Are there interesting applications of estimating the energy for generalizations of the Heisenberg model?
I consider that $H$ is a Hamiltonian describing a quantum system of $n$ spin-1/2 particles (or qubits). I assume it can be written as (the $\alpha_k^i$ are real coefficients): $$\tag{1}H=\sum_{i=1}^3 ...
7 votes
1 answer
438 views
How to solve time-dependent Schrodinger equation and plot trajectory on Bloch sphere?
Let's say I have a $2 \times 2$ Hamiltonian that I am solving using the time-dependent Schrodinger equation: $$ i \frac{d}{dt} |{\Phi}\rangle=H|{\Phi}\rangle.\tag{1} $$ Consider a generic Hamiltonian $...
- 2,491