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Quantum computing, an innovative computing system carrying prominent processing rate, is meant to be the solutions to problems in many fields. Among these realms, the most intuitive application is to help chemical researchers correctly de-scribe strong correlation and complex systems, which are the great challenge in current chemistry simulation. In this paper, we will present a standalone quantum simulation tool for chemistry, ChemiQ, which is designed to assist people carry out chemical research or molecular calculation on real or virtual quantum computers. Under the idea of modular programming in C++ language, the software is designed as a full-stack tool without third-party physics or chemistry application packages. It provides services as follow: visually construct molecular structure, quickly simulate ground-state energy, scan molecular potential energy curve by distance or angle, study chemical reaction, and return calculation results graphically after analysis.
With the rapid development of quantum technology, one of the leading applications is the simulation of chemistry. Interestingly, even before full scale quantum computers are available, quantum computer science has exhibited a remarkable string of res
We describe portable software to simulate universal quantum computers on massive parallel computers. We illustrate the use of the simulation software by running various quantum algorithms on different computer architectures, such as a IBM BlueGene/L,
Quantum-classical hybrid algorithms are emerging as promising candidates for near-term practical applications of quantum information processors in a wide variety of fields ranging from chemistry to physics and materials science. We report on the expe
We present a quantum chemistry benchmark for noisy intermediate-scale quantum computers that leverages the variational quantum eigensolver, active space reduction, a reduced unitary coupled cluster ansatz, and reduced density purification as error mi
A revised version of the massively parallel simulator of a universal quantum computer, described in this journal eleven years ago, is used to benchmark various gate-based quantum algorithms on some of the most powerful supercomputers that exist today