Questions tagged [quantum-computing]
For questions about how quantum computing algorithms/technology can be applied to problems of materials modeling.
17
questions
6
votes
0
answers
67
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 ...
- 6,794
7
votes
1
answer
358
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 ...
- 6,794
5
votes
0
answers
126
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 ...
- 6,794
3
votes
0
answers
128
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?
...
- 2,209
5
votes
1
answer
61
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
185
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
133
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 ...
- 1,007
5
votes
0
answers
130
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
...
- 2,209
4
votes
1
answer
151
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
303
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):
$$\tag{1}H=\sum_{i=1}^3 ...
7
votes
1
answer
357
views
How to solve time-dependent Schrodinger equation and plot trajectory on Bloch sphere?
Let's say I have a $2 \times 2$ Hamiltonian that I am solving using the time-dependent Schrodinger equation:
$$
i \frac{d}{dt} |{\Phi}\rangle=H|{\Phi}\rangle.\tag{1}
$$
Consider a generic Hamiltonian
$...
- 2,381
10
votes
1
answer
860
views
Molecular orbitals and active space
During the same minute as asking this question, I also asked this at Quantum Computing SE.
In Qiskit, each qubit corresponds to one spin orbital. For example, the $\ce{N2}$ molecule would have 10 ...
- 457
29
votes
1
answer
4k
views
How does the recent Chinese quantum supremacy claim compare with Google's?
Very recently, China claims achieving 'Quantum Supremacy' with the world's fastest Quantum Computer. Their computer was designed as a circuit of lasers, beam splitters and mirrors (see figure bellow) ...
- 23.9k
9
votes
1
answer
163
views
The correlation energy from frozen natural orbtials (FNOs) using CCSD and MPBT(2)?
In other works and from the paper: Scaling Up Electronic Structure Calculations on Quantum Computers: The Frozen Natural Orbital Based Method of Increments.
I have seen that the corrected CCSD ...
- 2,177
20
votes
1
answer
158
views
What class of materials are closest to realizing the tunable coupling Hamiltonian?
From a physics point of view, there is an effective (approximation to second-order coupling Jaynes-Cummings) Hamiltonian of the form [1]
\begin{equation}
H=\sum_j\omega_j(t)\sigma_j^z+\sum_{\langle i,...
- 751
-8
votes
2
answers
364
views
How are quantum computers being used in drug design? [closed]
A biomaterials question this time. How are quantum computers being used in drug discovery and design?
- 1,483
24
votes
3
answers
626
views
How can quantum computing accelerate materials modeling?
Materials modeling is very computationally intensive and first-principles simulation of a real system of reasonable size typically involves the use of classical supercomputers.
How can quantum ...
- 969