Related papers: Determining the phonon DOS from specific heat meas…
A new experimental method of determination of equilibrium isotopic properties of substances based on Inelastic Neutron Scattering (INS) is proposed. We present mathematical formalism allowing calculation of beta-factor of single-element…
We describe a novel method to obtain thermodynamic properties of quantum systems using Baysian Inference -- Maximum Entropy techniques. The method is applicable to energy values sampled at a discrete set of temperatures from Quantum Monte…
Magnetic impurities in diamond influence the relaxation properties and thus limit the sensitivity of magnetic, electric, strain, and temperature sensors based on nitrogen-vacancy color centers. Diamond samples may exhibit significant…
Path-Integral-Monte-Carlo simulation has been used to calculate the properties of a two-dimensional (2D) interacting Bose system. The bosons interact with hard-core potentials and are confined to a harmonic trap. Results for the density…
Electronic density of states (DOS) plays a crucial role in determining and understanding materials properties. We investigate the machine learnability of additive atomic contributions to electronic DOS, focusing on atom-projected DOS rather…
Thermodynamic properties of diamond are theoretically investigated on the ground of self-consistent description of a phonon gas in lattice, which generalizes the Debye model with taking into account the phonon-phonon interaction. It is…
Resonance states of a two-electron quantum dot are studied using a variational expansion with both real basis-set functions and complex scaling methods. The two-electron entanglement (linear entropy) is calculated as a function of the…
Using a computationally inexpensive frozen phonon approach we have developed a technique which can be used to screen large unit cell materials and systems for enhanced superconducting critical temperatures. The method requires only density…
We revealed that with the measurement of the scattering phase shift of electron in low-dimensional or mesoscopic systems local objects of hierarchy of density of states can also determine experimentally. In recent times, it has been…
Phonons play a critical role in determining various material properties, but conventional methods for phonon calculations are computationally intensive, limiting their broad applicability. In this study, we present an approach to accelerate…
The muon intensity attenuation method to detect heterogeneities in large matter volumes is analyzed. Approximate analytical expressions to estimate the collection time and the signal to noise ratio, are proposed and validated by Monte Carlo…
We employ detuning-dependent decay-rate measurements of a quantum dot in a photonic-crystal cavity to study the influence of phonon dephasing in a solid-state quantum-electrodynamics experiment. The experimental data agree with a…
We introduce methodologies for highly scalable quantum Monte Carlo simulations of electron-phonon models, and report benchmark results for the Holstein model on the square lattice. The determinant quantum Monte Carlo (DQMC) method is a…
The montecarlo method, which is quite commonly used to solve maximum entropy problems in statistical physics, can actually be used to solve inverse problems in a much wider context. The probability distribution which maximizes entropy can…
Metal-organic Frameworks (MOFs) have emerged as potential candidates for direct air capture (DAC) of green house gases and water. Thermal properties of MOFs, such as their heat capacity, are used to determine the energy penalty associated…
The spectral density of localized states in the band gap of pentacene (trap DOS) was determined with a pentacene-based thin-film transistor from measurements of the temperature dependence and gate-voltage dependence of the contact-corrected…
Diamond is used extensively as a component in high energy density experiments, but existing equation of state (EOS) models do not capture its observed response to dynamic loading. In particular, in contrast with first principles theoretical…
We study how phonon structure manifests itself in the electronic density of states of graphene. A procedure for extracting the value of the electron-phonon renormalization $\lambda$ is developed. In addition, we identify direct phonon…
Phononic properties are commonly studied by calculating force constants using the density functional theory (DFT) simulations. Although DFT simulations offer accurate estimations of phonon dispersion relations or thermal properties, but for…
Antimonene is a recently discovered two-dimensional semiconductor with exceptional environmental stability, high carrier mobility, and strong spin-orbit interactions. In combination with electric field, the latter provides an additional…