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Quantum computational chemistry is a potential application of quantum computers that is expected to effectively solve several quantum-chemistry problems, particularly the electronic structure problem. Quantum computational chemistry can be compared to the conventional computational devices. This review comprehensively investigates the applications and overview of quantum computational chemistry, including a review of the Hartree-Fock method for quantum information scientists. Quantum algorithms, quantum phase estimation, and variational quantum eigensolver, have been applied to the post-Hartree-Fock method.
As the search continues for useful applications of noisy intermediate scale quantum devices, variational simulations of fermionic systems remain one of the most promising directions. Here, we perform a series of quantum simulations of chemistry the l
As we begin to reach the limits of classical computing, quantum computing has emerged as a technology that has captured the imagination of the scientific world. While for many years, the ability to execute quantum algorithms was only a theoretical po
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 stro
Spectroscopy is an indispensable tool in understanding the structures and dynamics of molecular systems. However computational modelling of spectroscopy is challenging due to the exponential scaling of computational complexity with system sizes unles
The Hartree-Fock problem provides the conceptual and mathematical underpinning of a large portion of quantum chemistry. As efforts in quantum technology aim to enhance computational chemistry algorithms, the fundamental Hartree-Fock problem is a natu