Quantum effects in condensed matter normally only occur at low temperatures. Here we show a large quantum effect in high-pressure liquid hydrogen at thousands of Kelvins. We show that the metallization transition in hydrogen is subject to a very large isotope effect, occurring hundreds of degrees lower than the equivalent transition in deuterium. We examined this using path integral molecular dynamics simulations which identify a liquid-liquid transition involving atomization, metallization, and changes in viscosity, specific heat, and compressibility. The difference between H_{2} and D_{2} is a quantum mechanical effect that can be associated with the larger zero-point energy in H_{2} weakening the covalent bond. Our results mean that experimental results on deuterium must be corrected before they are relevant to understanding hydrogen at planetary conditions.
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http://dx.doi.org/10.1103/PhysRevLett.126.225701 | DOI Listing |
ACS Nano
January 2025
Department of Chemistry, University of California Berkeley, Berkeley, California 94720, United States.
Understanding charge transport in semiconductor quantum dot (QD) assemblies is important for developing the next generation of solar cells and light-harvesting devices based on QD technology. One of the key factors that governs the transport in such systems is related to the hybridization between the QDs. Recent experiments have successfully synthesized QD molecules, arrays, and assemblies by directly fusing the QDs, with enhanced hybridization leading to high carrier mobilities and coherent band-like electronic transport.
View Article and Find Full Text PDFJ Chem Theory Comput
January 2025
Department of Chemistry and Biochemistry, The University of Arizona, Tucson, Arizona 85721-0041, United States.
Accurately calculating the diradical character () of molecular systems remains a significant challenge due to the scarcity of experimental data and the inherent multireference nature of the electronic structure. In this study, various quantum mechanical approaches, including broken symmetry density functional theory (BS-DFT), spin-flip time-dependent density functional theory (SF-TDDFT), mixed-reference spin-flip time-dependent density functional theory (MRSF-TDDFT), complete active space self-consistent field (CASSCF), complete active space second-order perturbation theory (CASPT2), and multiconfigurational pair-density functional theory (MCPDFT), are employed to compute the singlet-triplet energy gaps () and values in Thiele, Chichibabin, and Müller analogous diradicals. By systematically comparing the results from these computational methods, we identify optimally tuned long-range corrected functional CAM-B3LYP in the BS-DFT framework as a most efficient method for accurately and affordably predicting both and values.
View Article and Find Full Text PDFACS Nano
January 2025
International Center for Quantum Design of Functional Materials (ICQD), Hefei National Laboratory for Physical Sciences at Microscale, University of Science and Technology of China, Hefei 230026, China.
Synergy between superconductivity and ferromagnetism may offer great opportunities in nondissipative spintronics and topological quantum computing. Yet at the microscopic level, the exchange splitting of the electronic states responsible for ferromagnetism is inherently incompatible with the spin-singlet nature of conventional superconducting Cooper pairs. Here, we exploit the recently discovered van der Waals ferromagnets as enabling platforms with marvelous controllability to unravel the myth between ferromagnetism and superconductivity.
View Article and Find Full Text PDFFuture Sci OA
December 2025
Faculty of Medical Sciences, Obstetrics and Gynecology at Lebanese University, Beirut, Lebanon.
Background: Shoulder dystocia, a challenging condition for obstetricians, poses significant risks to both maternal and neonatal health, including maternal postpartum hemorrhage, neonatal hypoxia, and brachial plexus injury. Despite being unpredictable and unpreventable, effective management can mitigate these risks. Miscommunication and poor leadership are responsible for 72% of medical errors, which further highlights the importance of robust leadership skills in obstetric emergencies.
View Article and Find Full Text PDFJ Phys Chem Lett
January 2025
Department of Chemistry, Massachusetts Institute of Technology, Cambridge, Massachusetts 02139, United States.
We derive an expression to determine the equilibrium probability distribution of a quantum state in contact with a noisy thermal environment that formally separates contributions from quantum and classical forms of probabilistic uncertainty. A statistical mechanical interpretation of this probability distribution enables us to derive an expression for the minimum free energy costs for arbitrary (reversible or irreversible) quantum state changes. Based on this derivation, we demonstrate that─in contrast to classical systems─the free energy required to erase or reset a qubit depends sensitively on both the fidelity of the target state and on the physical properties of the environment, such as the number of quantum bath states, due primarily to the entropic effects of system-bath entanglement.
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