Category Ranking
98%
Total Visits
921
Avg Visit Duration
2 minutes
Citations
20
Article Abstract
Quantum dynamics calculation, performed on top of density functional theory (DFT)-based total energy calculations, show dynamical quantum filtering via enhanced scattering of para-H on SrTiO(001). We attribute this to the strongly orientation-dependent (electrostatic) interaction potential between the H (induced) quadrupole moment and the surface electric field gradient of ionic SrTiO(001). These results suggest that ionic surfaces could function as a scattering/filtering media to realize rotationally state-resolved H. This could find significant applications not only in H storage and transport, but also in realizing materials with pre-determined characteristic properties.
Download full-text PDF |
Source |
|---|---|
| http://www.ncbi.nlm.nih.gov/pmc/articles/PMC7125136 | PMC |
| http://dx.doi.org/10.1038/s41598-020-62605-8 | DOI Listing |
Publication Analysis
Top Keywords
Similar Publications
Hamiltonian Grid-Based QM/MM Method with Mean-Field Embedding for Simulating Arbitrary Slab Geometries.
J Chem Theory Comput
September 2025
Materials DX Research Center, National Institute of Advanced Industrial Science and Technology, Tsukuba Central 2, 1-1-1 Umezono, Tsukuba, Ibaraki 305-8568, Japan.
The quantum mechanics/molecular mechanics (QM/MM) method is a powerful approach for investigating solid surfaces in contact with various types of media, since it allows for flexible modeling of complex interfaces while maintaining an all-atom representation. The mean-field QM/MM method is an average reaction field model within the QM/MM framework. The method addresses the challenges associated with the statistical sampling of interfacial atomic configurations of a medium and enables efficient calculation of free energies.
View Article and Find Full Text PDFExponential Quantum Speedup for Simulating Classical Lattice Dynamics.
Phys Rev Lett
August 2025
The Pennsylvania State University, University Park, Pennsylvania 16802, USA.
Simulating large-scale lattice dynamics remains a long-standing challenge in condensed matter and materials science, where mechanical and thermal behaviors arise from coupled vibrational modes. We introduce a quantum algorithm that reformulates general harmonic lattice dynamics as a time-dependent Schrödinger equation governed by a sparse, Hermitian Hamiltonian. This enables the use of Hamiltonian simulation techniques on quantum devices, offering exponential speedup in the number of atoms N.
View Article and Find Full Text PDFTerahertz and High-Harmonic Radiation from Ultrafast Light Subgap or Above-Gap Driving of Spin-Orbit Proximitized Antiferromagnetic Mott Insulator.
Phys Rev Lett
August 2025
University of Delaware, Department of Physics and Astronomy, Newark, Delaware 19716, USA.
Ultrafast light-driven strongly correlated antiferromagnetic insulators, such as prototypical NiO with a large Mott energy gap ≃4 eV, have recently attracted experimental attention using photons of both subgap [H. Qiu et al., Nat.
View Article and Find Full Text PDFMultipartite Entanglement Structure of Monitored Quantum Circuits.
Phys Rev Lett
August 2025
Institut für Theoretische Physik, Universität zu Köln, Zülpicher Straße 77, 50937 Cologne, Germany.
Monitored quantum circuits have attracted significant interest as an example of synthetic quantum matter, intrinsically defined by their quantum information content. Here, we propose a multipartite entanglement perspective on monitored phases through the lens of quantum Fisher information. Our findings reveal that unstructured monitored random circuits fail to exhibit divergent multipartite entanglement even at criticality, highlighting their departure from standard quantum critical behavior.
View Article and Find Full Text PDFDetecting Many-Body Scars from Fisher Zeros.
Phys Rev Lett
August 2025
East China Normal University, Key Laboratory of Polar Materials and Devices (MOE), School of Physics and Electronic Science, Shanghai 200241, China.
The far-from-equilibrium dynamics of certain interacting quantum systems still defy precise understanding. One example is the so-called quantum many-body scars (QMBSs), where a set of energy eigenstates evade thermalization to give rise to long-lived oscillations. Despite the success of viewing scars from the perspectives of symmetry, commutant algebra, and quasiparticles, it remains a challenge to elucidate the mechanism underlying all QMBS and to distinguish them from other forms of ergodicity breaking.
View Article and Find Full Text PDF