Related papers: Determining the phonon DOS from specific heat meas…
The density of states (DOS) is a spectral property of crystalline materials, which provides fundamental insights into various characteristics of the materials. While previous works mainly focus on obtaining high-quality representations of…
An accurate and consistent theory of phonons in metals requires that all long-range Coulomb interactions between charged particles (electrons and ions) be treated on equal footing. So far, all attempts to deal with this non-perturbative…
The current density of states (DOS) calculations do not take into account the essential discreteness of the state space, since they rely on the unbounded continuum approximation. Recently, discrete DOS based on the quantum-mechanically…
The {57}Fe-specific phonon density of states of Ba(Fe(1-x)Co(x))2As2 single crystals (x=0.0, 0.08) was measured at cryogenic temperatures and at high pressures with nuclear-resonant inelastic x-ray scattering. Measurements were conducted…
We calculate the phonon-dispersion relations of several two-dimensional materials and diamond using the density-functional based tight-binding approach (DFTB). Our goal is to verify if this numerically efficient method provides sufficiently…
We calculate the density of states of a binary Lennard-Jones glass using a recently proposed Monte Carlo algorithm. Unlike traditional molecular simulation approaches, the algorithm samples distinct configurations according to…
Two first-principles simulation techniques, path integral Monte Carlo (PIMC) and density functional molecular dynamics (DFT-MD), are applied to study hot, dense helium in the density-temperature range of 0.387 - 5.35 g/cc and 500 K -…
We describe a simple scheme to perform phonon calculations with quantum Monte Carlo (QMC) methods, and demonstrate it on metallic hydrogen. Because of the energy and length scales of metallic hydrogen, and the statistical noise inherent to…
The electronic density of states (DOS) quantifies the distribution of the energy levels that can be occupied by electrons in a quasiparticle picture, and is central to modern electronic structure theory. It also underpins the computation…
We explored the efficacy of lab-grown diamonds as potential target materials for the direct detection of sub-GeV dark matter~(DM) using metallic magnetic calorimeters~(MMCs). Diamond, with its excellent phononic properties and the low…
The temperature and pressure dependence of the partial density of phonon states of iron atoms in superconducting Fe1.01Se was studied by 57Fe nuclear inelastic scattering (NIS). The high energy resolution allows for a detailed observation…
Modelling of an open quantum system requires knowledge of parameters that specify how it couples to its environment. However, beyond relaxation rates, realistic parameters for specific environments and materials are rarely known. Here we…
A Monte Carlo method based on a density-of-states sampling is proposed for study of arbitrary statistical mechanical ensembles in a continuum. A random walk in the two-dimensional space of particle number and energy is used to estimate the…
The electronic density of states (DOS) highlights fundamental properties of materials that oftentimes dictate their properties, such as the band gap and Van Hove singularities. In this short note, we discuss how sharp features of the…
We have calculated the single-particle density of states (DOS) for a model of spinfull Tomonaga-Luttinger liquid with frequency dependent parameter $K_c$ of the charge sector (and $K_s=1$ of spin sector).Such frequency dependence may…
Diffusion models have demonstrated exceptional ability in modeling complex image distributions, making them versatile plug-and-play priors for solving imaging inverse problems. However, their reliance on large-scale clean datasets for…
Among all materials, mono-crystalline diamond has one of the highest measured thermal conductivities, with values above 2000 W/m/K at room temperature. This stems from momentum-conserving `normal' phonon-phonon scattering processes…
Many fields of physics use quantum Monte Carlo techniques, but struggle to estimate dynamic spectra via the analytic continuation of imaginary-time quantum Monte Carlo data. One of the most ubiquitous approaches to analytic continuation is…
The ability to control phonons in solids is key for diverse quantum applications, ranging from quantum information processing to sensing. Often, phonons are sources of noise and decoherence, since they can interact with a variety of…
Experimental investigation as well as theoretical calculations, of the Fe-partial phonon density-of-states (DOS) for nominally Fe_52.5Cr_47.5 alloy having (a) alpha- and (b) sigma-phase structure were carried out. The former at sector 3-ID…