Among the many potential applications of quantum computers , one of the more exciting is the ability to simulate chemical processes at an unprecedented level. Google has just shown what the future of the work of chemists may be, once quantum computers have come down to thatched roof.
Together with a team of colleagues, the Google AI Quantum group used a 54-qubit Sycamore quantum processor to simulate changes in the configuration of the diazene molecule.
Simulation of configuration changes of hydrogen atoms in a diazene
It is one of the simplest chemical reactions in the world of chemistry. Diazene only consists of two double bonded nitrogen atoms. Each of them has a hydrogen atom attached to it.
Quantum computers accurately describe the repositioning of hydrogen atoms to form other diazene isomers. Researchers used Sycamore to accurately describe the hydrogen binding energy of ever-larger chains.
Chemical reactions won’t help here
Although both models seem simple at first glance, a lot is happening inside them. Here you can completely forget about the chemical reactions that we remember from school textbooks – at the level of quantum mechanics, chemistry is a complex mixture of possibilities. It’s a bit like comparing the knowledge that the casino always wins in the end with the prediction of the outcomes of individual games. Limiting classical computers to predictable rules makes the ability to represent infinite combinations of dice rolls in quantum physics far too difficult for them.
A quantum computer like real nature
Quantum computers, in turn, operate on the same principles of quantum probability that govern chemical processes taking place at a fundamental level.
Logical units, the so-called qubits exist in the "either / or" state. When we bind them to the "maybe" states of other qubits in the system, engineers get a unique opportunity to perform calculations.
Algorithms specifically designed to exploit these principles of quantum mechanics allow for shortcuts that allow a quantum computer to perform calculations in minutes that a classical computer would take thousands of years to complete.
Most important goal: shorten the calculations
Merely calculating the sum of the actions that determine the energy in a propane molecule for a supercomputer could hypothetically take over a week, and yet there is a huge difference between calculating the unitary energy state of a molecule and calculating all the ways in which it might change.
For the diazene simulation, 12 out of 54 qubits of the Sycamore processor were used to perform the calculations. This was already twice as large a chemical simulation than any previously performed.
Researchers also pushed the boundaries of an algorithm designed to combine quantum and classical processes to eliminate errors that appear extremely easily in the domain of quantum computing.
This is still just the beginning
There are many indications that researchers will be able to perform increasingly complex chemical simulations in the future. In this way, it will be possible to manufacture more durable materials, produce more effective drugs, and even discover new secrets hidden in the quantum layer of the universe.
The moving hydrogen atoms in the diazene are just an introduction to the simulations that we will soon be able to perform with quantum computers.
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Google’s quantum computer has just performed the most advanced chemical simulation ever