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2 | 2 | Simulating Resonant Inelastic X-Ray Scattering |
3 | 3 | ############################################## |
4 | 4 |
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5 | | -Our understanding of reality is only as accurate as our models and our models are only as accurate as our ability to interpret their |
| 5 | +Our understanding of reality is only as accurate as our models. Our models are only as accurate as our ability to interpret their |
6 | 6 | results. |
7 | 7 |
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8 | | -In our battery-dependent world, it is very important that we properly understand |
9 | | -how and why our battery technologies age and die. Lithium excess (Li-excess) |
| 8 | +Lithium excess (Li-excess) |
10 | 9 | batteries are currently being eyed as the next generation of high-capacity |
11 | | -batteries, but they are plagued by short lifespans. In an attempt to figure |
12 | | -out why, resonant inelastic x-ray scattering (RIXS) experiments, an advanced |
13 | | -X-ray spectroscopy technique that monitors energy changes between input and |
14 | | -output photons that interact with a target molecule, have been deployed. |
15 | | -These tests have indicated that Li-excess cathodes produce |
| 10 | +batteries. In an attempt to determine why they boast such short lifespans, |
| 11 | +**resonant inelastic x-ray scattering (RIXS)** experiments, an advanced |
| 12 | +X-ray spectroscopy technique, have indicated that Li-excess cathodes produce |
16 | 13 | molecular oxygen that becomes trapped inside the battery, leading to decline. |
17 | 14 |
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18 | 15 | In 2025, Gao et al. published "Clarifying the origin of molecular O2 in cathode |
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25 | 22 | Though this wasn't necessarily a "back to the drawing board" moment, this shift in |
26 | 23 | interpretation and understanding shed light on the need for reliable simulations |
27 | 24 | that can help with the validation and interpretation of experimental results. The |
28 | | -problem? Classical computers simply cannot handle RIXS simulation. |
| 25 | +problem? Classical computers simply cannot handle RIXS simulation for significant system sizes. |
29 | 26 |
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30 | 27 | This is precisely the case made by Loaiza et al. in "Quantum algorithm for simulating |
31 | 28 | resonant inelastic X-ray scattering of battery materials". Here, a quantum algorithm |
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36 | 33 | amplitude estimation (QAE) <demos/iterative_quantum_amplitude_estimation>`, and |
37 | 34 | :doc:`quantum phase estimation (QPE) <demos/tutorial_qpe>`. This solution not only |
38 | 35 | addresses the typical resource limitations of classical computation, but unlocks |
39 | | -access to the quantum processes that RIXS relies on, which are inaccessible |
40 | | -to classical systems. |
| 36 | +access to the quantum processes that RIXS relies on. |
41 | 37 |
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42 | 38 | Today, our goal will be to understand how these quantum building blocks work |
43 | 39 | together to make way for reliable RIXS simulation and begin to open the door for |
44 | | -more capable advanced materials discovery in the future. Let's get to work! |
| 40 | +more capable advanced materials discovery in the future. After working through |
| 41 | +this demo, you should be better acquainted with RIXS and its simulation potential. |
| 42 | +Let's get to work! |
45 | 43 |
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46 | 44 | Getting Started |
47 | 45 | =============== |
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