Practical challenges in simulating quantum systems on classical computers have been widely recognized in the quantum physics and quantum chemistry communities over the past century. Although many approximation methods have been introduced, the complexity of quantum mechanics remains hard to appease. The advent of quantum computation brings new pathways to navigate this challenging and complex landscape. By manipulating quantum states of matter and taking advantage of their unique features such as superposition and entanglement, quantum computers promise to efficiently deliver accurate results for many important problems in quantum chemistry, such as the electronic structure of molecules. In the past two decades, significant advances have been made in developing algorithms and physical hardware for quantum computing, heralding a revolution in simulation of quantum systems. This Review provides an overview of the algorithms and results that are relevant for quantum chemistry. The intended audience is both quantum chemists who seek to learn more about quantum computing and quantum computing researchers who would like to explore applications in quantum chemistry.
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http://dx.doi.org/10.1021/acs.chemrev.8b00803 | DOI Listing |
Inorg Chem
December 2024
School of Chemistry and Biochemistry, Georgia Institute of Technology, Atlanta, Georgia 30332, United States.
The interplay between quantum effects from magnetic frustration, low-dimensionality, spin-orbit coupling, and crystal electric field in rare-earth materials leads to nontrivial ground states with unusual magnetic excitations. Here, we investigate YbTaO, which hosts a buckled square net of Yb ions with = 1/2 moments. The observed Curie-Weiss temperature is about -1 K, implying an antiferromagnetic coupling between the Yb moments.
View Article and Find Full Text PDFJ Chem Theory Comput
December 2024
Department of Chemistry, University of North Carolina at Chapel Hill, Chapel Hill, North Carolina 27599, United States.
We present an application of our new theoretical formulation of quantum dynamics, moment propagation theory (MPT) (Boyer et al., J. Chem.
View Article and Find Full Text PDFMikrochim Acta
December 2024
School of Life and Environmental Sciences, School of Intellectual Property, Guilin University of Electronic Technology, Guilin, Guangxi, 541004, People's Republic of China.
A novel carbon-based light-addressable potentiometric aptasensor (C-LAPS) was constructed for detection low-density lipoprotein (LDL) in serum. Carboxylated TiC MXene @reduced graphene oxide (C-MXene@rGO) was used as interface and o-phenylenediamine functionalized nitrogen-doped graphene quantum dots (OPD@NGQDs) as the photoelectric conversion element. The photosensitive layers composed of OPD@NGQDs/C-MXene@rGO exhibit superior photoelectric conversion efficiency and excellent biocompatibility, which contribute to an improved response signal.
View Article and Find Full Text PDFMikrochim Acta
December 2024
Faculty of Life Science and Technology, Kunming University of Science and Technology, Kunming, 650500, People's Republic of China.
A novel copper and iron doped containing chitosan and heparin sodium carbon dots (CS-Cu,Fe/HS) nanozyme was formulated through a single-step microwave digestion method. CS-Cu,Fe/HS exhibits excellent peroxidase (POD)-like activity and positive charge characteristics, and it can oxidize the negatively charged 2,2'-azino-bis(3-ethylbenzothiazoline-6-sulfonic acid) (ABTS) in the presence of HO to produce a green compound (ox-ABTS). Furthermore, CS-Cu,Fe/HS enhances electron transfer and provides additional active sites through the valence state transformations of Fe/Fe and Cu/Cu.
View Article and Find Full Text PDFNanomaterials (Basel)
December 2024
Theoretical Physical Chemistry, UR MOLSYS, University of Liege, B4000 Liège, Belgium.
Dynamical symmetries, time-dependent operators that almost commute with the Hamiltonian, extend the role of ordinary symmetries. Motivated by progress in quantum technologies, we illustrate a practical algebraic approach to computing such time-dependent operators. Explicitly we expand them as a linear combination of time-independent operators with time-dependent coefficients.
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