Chemistry and Quantum Computers

 

One of the important emerging technologies for the twenty-first century is quantum computing. Even the most advanced supercomputers cannot match their potential. They have shown to be effective tools, especially for solving challenging computational problems that go beyond the capabilities of traditional hardware. Quantum chemistry is one interesting area for quantum computing, where it can be used to, for instance, solve the electronic Schrödinger equation and forecast the atomic composition of substances or molecules. Computer simulations are crucial in research to address these problems. On conventional computers, this is only partially doable with numerical approaches, though.

Figure: Quantum Computer can revolutionize Chemistry

Now that huge molecule simulations can be efficiently carried out on quantum computers, researchers at Paderborn University should be able to determine the energies and nuclear forces of these large molecules. The researchers concentrate on parallelization and suggest a new algorithm and methods for lowering the quantum program depth, the number of qubits, and the qubit count. One of the objectives is to reduce mistake rates. The journal Physical Review Research recently published its findings. It allows for the parallelization of the issue.

Even though they are better than traditional computers at solving complicated problems, quantum computers need a lot of computing power to do it. Therefore, the effective examination of chemical characteristics continues to be difficult. However, this is made feasible by qubits, the basic informational units used in quantum computing. However, they are error-prone, leading to quantum noise.

The following is a solution that Professor Thomas D. Kühne and his associates at Paderborn University have developed: "We have created a brand-new algorithm that we have utilized to break down complicated calculations into numerous tiny components. This lowers the necessary qubit count and enables parallelization of the issue. This implies that computations are carried out sequentially, "explains Kühne, who is in charge of the university's working group for theoretical chemistry.

This means that far larger molecules than before can be simulated on a quantum computer with a given qubit count and their electronic structure examined, says Dr. Robert Schade, a scientific advisor at the new high-performance computing center at the Paderborn Center for Parallel Computing (PC2). The suggested algorithm also has a high noise tolerance due to its particular nature. This suggests that despite the noise, calculations are numerically stable.

"In simulations following the principles of approximation computing, where the accuracy of calculations is forgone in favor of a decrease in runtime or the necessary electrical power, noise in the nuclear forces that essentially keep the particles together can be accounted for. As a result, you must make do with approximations, which are completely adequate, rather than precise outcomes. Future research will focus on the optimization of measurement programs, the integration with molecular dynamics programs, and the investigation of the representability of very special quantum states "Director of the Paderborn Center for Parallel Computing (PC2) at Paderborn University, Professor Christian Plessl, says. The scientists are sure that the approach they have created will work well with quantum computers in the future.