Related papers: Thermodynamics of Na_8 and Na_{20} clusters studie…
We present an implementation in a linear-scaling density-functional theory code of an electronic enthalpy method, which has been found to be natural and efficient for the ab initio calculation of finite systems under hydrostatic pressure.…
We investigate the dynamical evolution of a Na$_8$ cluster embedded in Ar matrices of various sizes from N=30 to 1048. The system is excited by an intense short laser pulse leading to high ionization stages. We analyze the subsequent highly…
Aluminum nanostructures have recently been at the focus of numerous studies due to their properties including oxidation stability and surface plasmon resonances covering the ultraviolet and visible spectral windows. In this article, we…
Classical density-functional theory is employed to study finite-temperature trends in the relative stabilities of one-component quasicrystals interacting via effective metallic pair potentials derived from pseudopotential theory. Comparing…
Molecular dynamics simulations are used to model the thermal properties of a fluid containing solid nanoparticles (nanofluid). The flexibility of molecular simulation allows us to consider the effects of particle mass, particle-particle and…
Neutral alkali clusters efficiently capture low-energy electrons with the aid of long-range polarization attraction. Upon attachment, the electron affinity and kinetic energy are dissipated into vibrations, heating the cluster and…
With the continuous advancement of nanotechnology, nanodevices have become crucial components in computing, sensing and energy conversion applications. However, the structures of nanodevices typically possess sub-wavelength dimensions and…
We introduce an approach for the accurate calculation of thermal properties of classical nanoclusters. Based on a recently developed enhanced sampling technique, replica exchange metadynamics, the method yields the true free energy of each…
Accessing the thermodynamic-limit properties of strongly correlated quantum matter requires simulations on very large lattices, a regime that remains challenging for numerical methods, especially in frustrated two-dimensional systems. We…
We study the thermodynamics of electrode-electrolyte systems, for instance supercapacitors filled with an ionic liquid or blue-energy devices filled with river- or sea water. By a suitable mapping of thermodynamic variables, we identify a…
An efficient numerical approach to equilibrium properties of strongly coupled systems which include a subsystem of fermionic quantum particles and a subsystem of classical particles is presented. It uses an improved path integral…
Thermodynamics of clusterized matter is studied in the framework of statistical models with non-interacting cluster degrees of freedom. At variance with the analytical Fisher model, exact Metropolis simulation results indicate that the…
We propose a new theoretical approach to analyze the experimental data for thermal conductivity of single-grain $i$-AlPdMn quasicrystals. The interpretation is based on the picture where cluster interfaces are the main source of phonon…
The first--principles density functional molecular dynamics simulations have been carried out to investigate the geometric, the electronic, and the finite temperature properties of pure Li clusters (Li$_{10}$, Li$_{12}$) and Al--doped Li…
We present a new approach for the two-temperature molecular dynamics (MD) model for coupled simulations of electronic and phonon heat conduction in nanoscale systems. The proposed method uses a master equation to perform heat conduction of…
Generation of energetic (hot) electrons is an intrinsic property of any plasmonic nanostructure under illumination. Simultaneously, a striking advantage of metal nanocrystals over semiconductors lies in their very large absorption cross…
Based on the Landauer-B\"{u}ttiker theory, we explore the thermal regimes of two-terminal nanoscale systems with an energy-peaked transmission function. The device is in contact with two reservoirs held at different temperatures and…
In addition to enhanced fields and possible charge transfer, the concentration of photothermal energy at the nanoscale is a foundation of plasmon-driven photochemistry. We demonstrate a further enhancement of heat localization during the…
In this work we present a detailed study and derivation of the thermopower and thermoelectric coefficient of nano-granular metals at large tunneling conductance between the grains, g_T>> 1. An important criterion for the performance of a…
Motivated by a novel bimetallic chain compound in which alternating magnetic centers are ferromagnetically coupled, we investigate thermodynamic properties of one-dimensional spin-$(S,s)$ Heisenberg ferromagnets both numerically and…