Chemistry Computational chemistry


02 Sep 2021
Researchers have developed a general quantum algorithm that can directly calculate the energy difference of an atom and molecule using a quantum computer. By avoiding the need to calculate the total molecular energies, the general algorithm is expected to be applied not only to quantum chemical calculations but also to various physical and mathematical problems, which are intractable with nowadays classical computers.
17 Mar 2021
Researchers improve their newly established quantum algorithm, bringing it to one-tenth the computational cost of Quantum Phase Estimation, and use it to directly calculate the vertical ionization energies of light atoms and molecules such as CO, O2, CN, F2, H2O, NH3 within 0.1 electron volts of precision.
18 Jan 2021
Researchers at Osaka City University use quantum superposition states and Bayesian inference to create a quantum algorithm, easily executable on quantum computers, that accurately and directly calculates energy differences between the electronic ground and excited spin states of molecular systems in polynomial time.
31 Dec 2019
A research team, affiliated with South Korea's Ulsan National Institute of Science and Technology (UNIST) has unveiled a novel algorithm that identifies optimal pairs for composing metal-organic frameworks (MOFs).


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Hira Khalid is an associate professor at the Department of Chemistry of Forman Christian College University, Lahore, Pakistan.