相关论文: Rearrangements and Tunneling Splittings in Small W…

Rearrangement mechanisms of the water dimer and the cage form of the water hexamer are examined theoretically with particular reference to tunneling splittings and spectroscopy. The three lowest barrier rearrangements of the water dimer are…

Relaxation phenomena in glasses can be related to jump processes between different minima of the potential energy in the configuration space. These transitions play a key role in the low temperature regime, giving rise to tunneling systems…

We extend our previous symmetrized path-integral molecular dynamics approach to calculate tunneling splittings of molecules in rotationally excited states. In this new formalism, the system is rigorously projected onto selected rotational…

The infrared spectroscopy and proton transfer dynamics together with the associated tunneling splittings for H/D-transfer in oxalate are investigated using a machine learning-based potential energy surface (PES) of CCSD(T) quality,…

The phenomenon of Quantum Tunneling of Mesoscopic Spins is reviewed in the light of the behavior of the archetype of these systems: the molecular complex Mn12-ac. Most observations can be understood in the framework of the reduced Hilbert…

Below 360 mK, Fe magnetic molecular clusters are in the pure quantum relaxation regime and we show that the predicted square-root time relaxation is obeyed, allowing us to develop a new method for watching the evolution of the distribution…

A multidimensional semiclassical method for calculating tunneling splittings in vibrationally excited states of molecules using Cartesian coordinates is developed. It is an extension of the theory by Mil'nikov and Nakamura [$\textit{ J.…

We develop a new simulation technique based on path-integral molecular dynamics for calculating ground-state tunneling splitting patterns from ratios of symmetrized partition functions. In particular, molecular systems are rigorously…

Collective tunneling is a ubiquitous phenomenon in finite-size spin clusters that shows up in systems as diverse as molecular magnets or spin clusters adsorbed at surfaces. The problem we explore is to understand how small flipping terms…

Real-time probing of electrons can uncover intricate relaxation mechanisms and many-body interactions hidden in strongly correlated materials. While experimenters have used ultrafast optical pump-probe methods in bulk materials, laser…

To describe vibrationally mediated configuration changes of adsorbates on surfaces we have developed a new theory to calculate both reaction rates and pathways. The method uses the T-matrix to describe excitations of vibrational states by…

This paper presents results of numerical simulations of electron tunneling through water that extend our previous calculations on such systems in several ways. First, a tip-substrate configuration is used; second, calculations are carried…

The energy landscape approach has been useful to help understand the dynamic properties of supercooled liquids and the connection between these properties and thermodynamics. The analysis in numerical models of the inherent structure (IS)…

RMs (reverse micelles) provide a controlled system for studying the unique structural and dynamic behaviors of confined water, thus gaining a general insight into the behavior or water under confinement and at interfaces. This study employs…

In recent years inelastic spin-flip spectroscopy using a lowtemperature scanning tunneling microscope has been a very successful tool for studying not only individual spins but also complex coupled systems. When these systems interact with…

A combined approach that uses the vibrational self-consistent field (VSCF) and vibrational configuration interaction (VCI) method together with the semiclassical instanton theory was developed to study vibrational tunneling spectra of…

Following recent evidence that the vortices in decaying two-dimensional turbulence can be classified into small--mobile, and large--quasi-stationary, this paper examines the evidence that the latter might be considered a `crystal' whose…

Split-gate constrictions can be used to produce controllable scattering in a fractional quantum Hall state and constitute a very versatile model system for the investigation of non-Fermi physics in edge states. Controllable inter-edge…

The potential energy landscape (PEL) of supercooled binary Lennard-Jones (BLJ) mixtures exhibits local minima, or inherent structures (IS), which are organized into meta-basins (MB). We study the particle rearrangements related to…

We have studied tunneling into individual Au nanoparticles of estimated diameters 2-5 nm, at dilution refrigerator temperatures. The I-V curves indicate resonant tunneling via discrete energy levels of the particle. Unlike previously…