# Computing molecular excited states on a D-Wave quantum annealer

@article{Teplukhin2021ComputingME, title={Computing molecular excited states on a D-Wave quantum annealer}, author={Alexander Teplukhin and Brian K. Kendrick and Susan M. Mniszewski and Yu Zhang and Ashutosh Kumar and Christian Francisco Andres Negre and Petr M. Anisimov and Sergei Tretiak and Pavel A. Dub}, journal={Scientific Reports}, year={2021}, volume={11} }

The possibility of using quantum computers for electronic structure calculations has opened up a promising avenue for computational chemistry. Towards this direction, numerous algorithmic advances have been made in the last five years. The potential of quantum annealers, which are the prototypes of adiabatic quantum computers, is yet to be fully explored. In this work, we demonstrate the use of a D-Wave quantum annealer for the calculation of excited electronic states of molecular systems…

## 11 Citations

### Molecular Dynamics on Quantum Annealers

- PhysicsArXiv
- 2021

The QDE framework developed here is entirely general and can be applied to solve any system of first-order ordinary nonlinear differential equations using a quantum annealer.

### Simulating the Electronic Structure of Spin Defects on Quantum Computers

- PhysicsPRX Quantum
- 2022

We present calculations of both the ground and excited state energies of spin defects in solids carried out on a quantum computer, using a hybrid classical/quantum protocol. We focus on the…

### Toward a QUBO-Based Density Matrix Electronic Structure Method.

- Computer ScienceJournal of chemical theory and computation
- 2022

It is shown that, while direct construction of the density matrix using a QUBO formulation is possible, the efficiency and precision have room for improvement, and alternative methods are suggested that could lead to a more efficient QUBO-based density matrix construction.

### Quantum Simulation of Molecular Electronic States with a Transcorrelated Hamiltonian: Higher Accuracy with Fewer Qubits.

- PhysicsJournal of chemical theory and computation
- 2022

Simulation of electronic structure is one of the most promising applications on noisy intermediate-scale quantum (NISQ) era devices. However, NISQ devices suffer from a number of challenges like…

### QUBO-based density matrix electronic structure method

- Physics
- 2022

Density matrix electronic structure theory is used in many quantum chemistry methods to “alleviate” the computational cost that arises from directly using wave functions. Although density matrix…

### The basics of quantum computing for chemists

- ChemistryInternational Journal of Quantum Chemistry
- 2022

The rapid and successful strides in quantum chemistry in the past decades can be largely credited to a conspicuous synergy between theoretical and computational advancements. However, the…

### Sampling electronic structure quadratic unconstrained binary optimization problems (QUBOs) with Ocean and Mukai solvers

- Computer Science, PhysicsPloS one
- 2022

This work compares the performance of the open-source qbsolv which is a part of the D-Wave Ocean tools and a new Mukai QUBO solver from Quantum Computing Inc. (QCI), which is done for solving the electronic structure problem and is implemented in a classical mode.

### Frustrated Ising Model on D-wave Quantum Annealing Machine

- PhysicsJournal of the Physical Society of Japan
- 2022

We study the frustrated Ising model on the two-dimensional L × L square lattice with ferromagnetic (FM) nearest-neighbor and antiferromagnetic diagonal-neighbor interactions using the D-wave quantum…

### Quantum embedding theories to simulate condensed systems on quantum computers

- PhysicsNature Computational Science
- 2022

Quantum computers hold promise to improve the eﬃciency of quantum simulations of materials and to enable the investigation of systems and properties more complex than tractable at present on…

### Basic Elements for Simulations of Standard Model Physics with Quantum Annealers: Multigrid and Clock States

- Physics
- 2022

We explore the potential of D-Wave’s quantum annealers for computing basic components required for quantum simulations of Standard Model physics. By implementing a basic multigrid (including…

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