Quantum Simulations for Carbon Capture on Metal-Organic Frameworks

• URL: http://arxiv.org/abs/2311.12411v1
• Date: Tue, 21 Nov 2023 07:58:02 GMT
• Title: Quantum Simulations for Carbon Capture on Metal-Organic Frameworks
• Authors: Gopal Ramesh Dahale
• Abstract summary: DAC is a technical solution that does not rely on natural processes to capture CO2 from the atmosphere. We aim to leverage the potential of quantum computing to improve the filters used in DAC.
• Score: 0.0
• License: http://arxiv.org/licenses/nonexclusive-distrib/1.0/
• Abstract: Direct air capture of Carbon Dioxide is a technical solution that does not rely on natural processes to capture CO2 from the atmosphere. In DAC, the filter material is designed to specifically bind CO2 molecules. Hence a high-capacity filter is sought. We aim to leverage the potential of quantum computing to improve the filters used in DAC. Metal-Organic Frameworks (MOFs) have high surface area and tunable pore sizes which makes them an attractive material for gas storage and separation. Using the variational quantum eigensolver (VQE) algorithm, we find the minimum of the potential energy surface (PES) by first considering only the active site of the MOF (the metal ion). For complex systems, we employ Density Matrix Embedding Theory and use VQE as a fragment solver at the binding site. Techniques like deparameterisation are used to minimise the count of trainable parameters. We present results of ideal and noisy simulations as well as from a real hardware device. Resources are estimated for MOFs unit cell. The findings from our study demonstrates the potential of quantum computing to effectively perform quantum simulations of strongly correlated fragments.

Related papers

• Exploration of Quantum Computing in Materials Discovery for Direct Air Capture Applications [0.06827423171182154]
  Direct air capture (DAC) of carbon dioxide is a promising method for mitigating climate change. Solid sorbents, such as metal-organic frameworks, are currently being tested for DAC application. We apply the qubit-ADAPT-VQE technique to run simulations on both classical computing and quantum computing hardware.
  arXiv  Detail & Related papers  (2024-04-19T18:11:38Z)
• Quantum Simulation of Realistic Materials in First Quantization Using Non-local Pseudopotentials [1.3166122476354067]
  This paper improves and demonstrates the usefulness of the first quantized plane-wave algorithms for the quantum simulation of electronic structure. We focus on the Goedecker-Tetter-Hutter (GTH) pseudopotential, which is among the most accurate and widely used norm-conserving pseudopotentials. Despite the complicated form of the GTH pseudopotential, we are able to block encode the associated operator without significantly increasing the overall cost of quantum simulation.
  arXiv  Detail & Related papers  (2023-12-12T19:00:01Z)
• Towards Accurate Quantum Chemical Calculations on Noisy Quantum Computers [6.810505212573329]
  Variational quantum eigensolver (VQE) is a hybrid quantum-classical algorithm designed for noisy intermediate-scale quantum (NISQ) computers. It is challenging to achieve it on current NISQ computers due to the significant impact of noises. We present three approaches to mitigate the noise impact for the DMET+VQE combination.
  arXiv  Detail & Related papers  (2023-11-16T07:36:15Z)
• Wasserstein Quantum Monte Carlo: A Novel Approach for Solving the Quantum Many-Body Schr\"odinger Equation [56.9919517199927]
  "Wasserstein Quantum Monte Carlo" (WQMC) uses the gradient flow induced by the Wasserstein metric, rather than Fisher-Rao metric, and corresponds to transporting the probability mass, rather than teleporting it. We demonstrate empirically that the dynamics of WQMC results in faster convergence to the ground state of molecular systems.
  arXiv  Detail & Related papers  (2023-07-06T17:54:08Z)
• A Qubit-Efficient Variational Selected Configuration-Interaction Method [0.0]
  We present an alternative variational quantum scheme that requires significantly less qubits. The proposed algorithm, termed variational quantum selected--interaction (VQ-SCI), is based on: (a) representing the target groundstate as a superposition of Slater configurations. We show that the VQ-SCI reaches the full-CI (FCI) energy within chemical accuracy using the lowest number of qubits reported to date.
  arXiv  Detail & Related papers  (2023-02-13T21:15:08Z)
• A self-consistent field approach for the variational quantum eigensolver: orbital optimization goes adaptive [52.77024349608834]
  We present a self consistent field approach (SCF) within the Adaptive Derivative-Assembled Problem-Assembled Ansatz Variational Eigensolver (ADAPTVQE) This framework is used for efficient quantum simulations of chemical systems on nearterm quantum computers.
  arXiv  Detail & Related papers  (2022-12-21T23:15:17Z)
• Photonic Quantum Computing For Polymer Classification [62.997667081978825]
  Two polymer classes visual (VIS) and near-infrared (NIR) are defined based on the size of the polymer gaps. We present a hybrid classical-quantum approach to the binary classification of polymer structures.
  arXiv  Detail & Related papers  (2022-11-22T11:59:52Z)
• Toward Practical Quantum Embedding Simulation of Realistic Chemical Systems on Near-term Quantum Computers [10.26362298019201]
  We numerically test the method for the hydrogenation reaction of C6H8 and the equilibrium geometry of the C18 molecule, with basis sets up to cc-pVDZ. Our work implies the possibility of solving industrial chemical problems on near-term quantum devices.
  arXiv  Detail & Related papers  (2021-09-16T15:44:38Z)
• Quantum Simulation of Molecules without Fermionic Encoding of the Wave Function [62.997667081978825]
  fermionic encoding of the wave function can be bypassed, leading to more efficient quantum computations. An application to computing the ground-state energy and 2-RDM of H$_4$ is presented.
  arXiv  Detail & Related papers  (2021-01-27T18:57:11Z)
• Quantum Simulation of 2D Quantum Chemistry in Optical Lattices [59.89454513692418]
  We propose an analog simulator for discrete 2D quantum chemistry models based on cold atoms in optical lattices. We first analyze how to simulate simple models, like the discrete versions of H and H$+$, using a single fermionic atom. We then show that a single bosonic atom can mediate an effective Coulomb repulsion between two fermions, leading to the analog of molecular Hydrogen in two dimensions.
  arXiv  Detail & Related papers  (2020-02-21T16:00:36Z)
• Simulation of Thermal Relaxation in Spin Chemistry Systems on a Quantum Computer Using Inherent Qubit Decoherence [53.20999552522241]
  We seek to take advantage of qubit decoherence as a resource in simulating the behavior of real world quantum systems. We present three methods for implementing the thermal relaxation. We find excellent agreement between our results, experimental data, and the theoretical prediction.
  arXiv  Detail & Related papers  (2020-01-03T11:48:11Z)

This list is automatically generated from the titles and abstracts of the papers in this site.

This site does not guarantee the quality of this site (including all information) and is not responsible for any consequences.