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Quantum Chemistry in the Age of Machine Learning.
Journal of Physical Chemistry Letters, 2020As quantum chemistry (QC) community embraces machine learning (ML), the surging number of new methods and applications based on combination of QC and ML is emerging. In this Perspective a view on the current state of affairs in this new exciting research
Pavlo O. Dral
semanticscholar +1 more source
Chemistry beyond the scale of exact diagonalization on a quantum-centric supercomputer
Science AdvancesA universal quantum computer can simulate diverse quantum systems, with electronic structure for chemistry offering challenging problems for practical use cases around the hundred-qubit mark.
Javier Robledo-Moreno +16 more
semanticscholar +1 more source
Choice Reviews Online, 1993
Abstract By the beginning of the twentieth century most scientists were satisfied that their basic problems were solved, all that remained being to fill in a few details. The principles of mechanics had been well worked out, heat was understood to be a mode of motion, and light to have wave properties.
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Abstract By the beginning of the twentieth century most scientists were satisfied that their basic problems were solved, all that remained being to fill in a few details. The principles of mechanics had been well worked out, heat was understood to be a mode of motion, and light to have wave properties.
+4 more sources
2018
This chapter discusses quantum chemistry. Pretty much all of computational chemistry relies on quantum mechanics in the sense that molecular systems follow the laws of quantum mechanics. But ‘quantum chemistry‘ has a more specific meaning: it is the study of chemistry through the use of approximate solutions to the electronic Schrödinger equation.
David K Ferry, Mihail Nedjalkov
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This chapter discusses quantum chemistry. Pretty much all of computational chemistry relies on quantum mechanics in the sense that molecular systems follow the laws of quantum mechanics. But ‘quantum chemistry‘ has a more specific meaning: it is the study of chemistry through the use of approximate solutions to the electronic Schrödinger equation.
David K Ferry, Mihail Nedjalkov
openaire +2 more sources
Many-Body Quantum Chemistry on Massively Parallel Computers
Chemical Reviews, 2021Chong Peng +2 more
exaly
Evaluating the evidence for exponential quantum advantage in ground-state quantum chemistry
Nature Communications, 2023Seunghoon Lee, Joonho Lee, Yu Tong
exaly