Related papers: Consistency between the Green-Kubo formula and Lor…
Predictive modeling of the infrared dielectric function in polar materials is crucial for thermal management and infrared devices design. While the Green-Kubo molecular dynamics (MD) framework provides a nonperturbative route to compute…
Previous multitemperature model (MTM) resolving phonon temperatures at the polarization level and measurements have uncovered remarkable nonequilibrium among different phonon polarizations in laser irradiated graphene and metals. Here, we…
Modeling the response of material and chemical systems to electric fields remains a longstanding challenge. Machine learning interatomic potentials (MLIPs) offer an efficient and scalable alternative to quantum mechanical methods but do not…
Thermal management materials are of critical importance for engineering miniaturized electronic devices, where theoretical design of such materials demands the evaluation of thermal conductivities which are numerically expensive. In this…
In this work, we investigate dielectric materials for thermoreflectance-based thermal sensing by extracting key optical parameters using temperature-dependent spectroscopic ellipsometry in the mid-infrared regime. Leveraging optical phonon…
Long-range electrostatics and polarization remain central obstacles to extending machine learning interatomic potentials (MLIPs) to ionic, polar, and interfacial systems. Here, we introduce a semi-local framework for learning electrostatics…
Thermal conductivity is a fundamental material property that plays a crucial role in understanding the dynamics and evolution of planetary interiors. Despite its importance, the thermal conductivity of seifertite and pyrite-type SiO$_2$…
We develop a quantum model for the calculation of the gain of phonon-polariton intersubband lasers. The polaritonic gain arizes from the interaction between the electrons confined in a quantum well structure and the phonon confined in one…
The properties of lithium metal are key parameters in the design of lithium ion and lithium metal batteries. They are difficult to probe experimentally due to the high reactivity and low melting point of lithium as well as the microscopic…
The formation of Frohlich polaron in metal halide perovskites, arising from the charge carrierlongitudinal optical (LO) phonon coupling, has been proposed to explain their exceptional properties, but the effective identification of polaron…
Inspired by the recent proposed Legendre orthogonal polynomial representation of imaginary-time Green's functions, we develop an alternate representation for the Green's functions of quantum impurity models and combine it with the…
Given the unique optical properties of LiF, it is often used as an observation window in high-temperature and pressure experiments; and, hence, estimates of its transmission properties are necessary to interpret observations. Since direct…
Machine Learned Interatomic Potentials (MLIPs) offer a powerful combination of abilities for accelerating theoretical spectroscopy calculations utilising both ensemble sampling and trajectory post-processing for inclusion of vibronic…
During the fifth science run of the Laser Interferometer Gravitational-wave Observatory (LIGO), signals modelling the gravitational waves emitted by coalescing non-spinning compact-object binaries were injected into the LIGO data stream. We…
The helium I line intensity ratio (LIR) method is used to measure the electron density ($n_e$) and temperature ($T_e$) of fusion-relevant plasmas. Although the collisional-radiative model (CRM) has been used to predict $n_e$ and $T_e$,…
The popular, stable, robust and computationally inexpensive cubic spline interpolation algorithm is adopted and used for finite temperature Green's function calculations of realistic systems. We demonstrate that with appropriate…
This paper studies an efficient numerical method for solving modified Poisson-Boltzmann (MPB) equations with the self Green's function as a state equation to describe electrostatic correlations in ionic systems. Previously, the most…
Many technological applications depend on the response of materials to electric fields, but available databases of such responses are limited. Here, we explore the infrared, piezoelectric and dielectric properties of inorganic materials by…
In spite of extensive observations and numerous theoretical studies in the past decades several key questions related with Gamma-Ray Bursts (GRB) emission mechanisms are still to be answered. Precise detection of the GRB polarization…
Quantitative descriptions of strongly correlated materials pose a considerable challenge in condensed matter physics and chemistry. A promising approach to address this problem is quantum embedding methods. In particular, the dynamical…