Related papers: ARES-Phonon: Phonon Calculation Package using Nond…

Phonons are fundamentally important for many materials properties, including thermal and electronic transport, superconductivity, and structural stability. Here, we describe a method to compute phonons in correlated materials using…

To investigate the transport properties in random alloys, it is important to model the alloy disorder using supercells. Though traditional methods like Virtual Crystal Approximation (VCA) are computationally efficient, the local disorder in…

Phonons are quantized vibrations of a crystal lattice that play a crucial role in understanding many properties of solids. Density functional theory (DFT) provides a state-of-the-art computational approach to lattice vibrations from…

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…

This work provides the community with an easily executable open-source Python package designed to automize the evaluation of Interfacial Phonons (InterPhon). Its strategy of arbitrarily defining the interfacial region and periodicity…

We present an accurate and efficient formulation for the calculation of phonons in real-space Kohn-Sham density functional theory. Specifically, employing a local exchange-correlation functional, norm-conserving pseudopotential in the…

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…

Solid-state elastic-wave phonons are a promising platform for a wide range of quantum information applications. An outstanding challenge and enabling capability in harnessing phonons for quantum information processing is achieving strong…

We present a perturbative method for calculating phonon properties of an insulator in the presence of a finite electric field. The starting point is a variational total-energy functional with a field-coupling term that represents the effect…

The diffusion of large databases collecting different kind of material properties from high-throughput density functional theory calculations has opened new paths in the study of materials science thanks to data mining and machine learning…

In this work, the Effective Phonon Dispersion of $\beta$- (Al$_x$Ga$_{1-x}$)$_2$O$_3$ alloy is investigated using the Phonon unfolding formalism. To capture the true randomness of the system, supercells are designed using the technique of…

We present two developments for the numerical integration of a function over the Brillouin zone. First, we introduce a nonuniform grid, which we refer to as the Farey grid, that generalizes regular grids. Second, we introduce…

Computing resonance and anti-resonance backbone curves in complex nonlinear mechanical systems is of high engineering relevance but remains computationally challenging, especially for large finite-element (FE) models. Existing…

First-principles calculations of phonons are often based on the adiabatic approximation and on Brillouin-zone samplings that might not always be sufficient to capture the subtleties of Kohn anomalies. These shortcomings can be addressed…

Direct measurement of local phonon dispersion in individual nanostructures can greatly advance our understanding of their electrical, thermal, and mechanical properties. However, such experimental measurements require extremely high…

Ab initio based accurate simulation of phonon-assisted optical spectra of semiconductors at finite temperatures remains a formidable challenge, as it requires large supercells for phonon sampling and computationally expensive high-accuracy…

We present a machine learning (ML) method for efficient computation of vibrational thermal expectation values of physical properties from first principles. Our approach is based on the non-perturbative frozen phonon formulation in which…

Computing phonons from first-principles is typically considered a solved problem, yet inadequacies in existing techniques continue to yield deficient results in systems with sensitive phonons. Here we circumvent this issue using the lone…

We describe a new approach to compute the electron-phonon self-energy and carrier mobilities in semiconductors. Our implementation does not require a localized basis set to interpolate the electron-phonon matrix elements, with the advantage…

We develop fast and scalable methods for computing reduced-order nonlinear solutions (RONS). RONS was recently proposed as a framework for reduced-order modeling of time-dependent partial differential equations (PDEs), where the modes…