Questions tagged [quantum-computing]

For questions about how quantum computing algorithms/technology can be applied to problems of materials modeling.

Filter by
Sorted by
Tagged with
7 votes
1 answer
350 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 ...
taciteloquence's user avatar
5 votes
0 answers
123 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 ...
taciteloquence's user avatar
3 votes
0 answers
68 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? ...
Camilla's user avatar
  • 2,129
5 votes
1 answer
56 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 ...
Hadeel Moustafa's user avatar
3 votes
1 answer
178 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 ...
Hadeel Moustafa's user avatar
4 votes
0 answers
122 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 ...
SFriendly's user avatar
  • 897
5 votes
0 answers
101 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 ...
Camilla's user avatar
  • 2,129
4 votes
1 answer
147 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 ...
Marco Fellous-Asiani's user avatar
8 votes
2 answers
292 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 ...
Marco Fellous-Asiani's user avatar
7 votes
1 answer
353 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 $...
TribalChief's user avatar
  • 2,351
10 votes
1 answer
779 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 ...
ironmanaudi's user avatar
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) ...
Camps's user avatar
  • 23.3k
9 votes
1 answer
156 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 ...
Wychh's user avatar
  • 2,157
20 votes
1 answer
157 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,...
Siddhant Singh's user avatar
-8 votes
2 answers
352 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?
Peter Morgan's user avatar
  • 1,483
24 votes
3 answers
595 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 ...
edwinksl's user avatar
  • 969