Related papers: Phonon Optimized Potentials
We present an investigation into data selection methods for the efficient sampling of configuration space as applied to the development of inter-atomic potentials for scale bridging in molecular dynamics (MD) simulations. This investigation…
Accounting for electrons and nuclei simultaneously is a powerful capability of ab initio molecular dynamics (AIMD). However, AIMD is often unable to accurately reproduce properties of systems such as water due to inaccuracies in the…
Molecular dynamics (MD) simulations of successive collision cascades within the same simulation domain were performed using two different inter-atomic potentials (IAP) in tungsten, one EAM based and the other a `quantum accurate' machine…
The recently proposed effective potential theory [Phys. Rev. Lett. 110, 235001 (2013)] allows evaluating transport in coupled plasmas with the well-developed formalisms for systems with binary collisions. To facilitate practical…
Professional vocalists modulate their voice timbre or pitch to make their vocal performance more expressive. Such fluctuations are called singing techniques. Automatic detection of singing techniques from audio tracks can be beneficial to…
We present a fully atomistic approach to exciton-phonon coupling in semiconductor quantum dots that bridges microscopic electronic-structure calculations with non-Markovian open-quantum-system dynamics. On the example of an InAsP quantum…
Crystal phase engineering gives access to new types of superlattices where, rather than different materials, different crystal phases of the same material are juxtaposed. Here, by means of atomistic nonequilibrium molecular dynamics…
Metal-organic frameworks (MOFs) are a family of materials that have high porosity and structural tunability and hold great potential in various applications, many of which requiring a proper understanding of the thermal transport…
Molecular dynamics simulations have emerged as a potent tool for investigating the physical properties and kinetic behaviors of materials at the atomic scale, particularly in extreme conditions. Ab initio accuracy is now achievable with…
Bond-order potentials (BOPs) provide a local and physically transparent description of the interatomic interaction. Here we describe the efficient implementation of analytic BOPs in the BOPfox program and library. We discuss the integration…
We have developed a multi-objective optimization (MOO) procedure to construct modified-embedded-atom-method (MEAM) potentials with minimal manual fitting. This procedure has been applied successfully to develop a new MEAM potential for…
Measuring the phonon number of the laser-cooled ions is an indispensable step in evaluating whether an ion is in ground state. At present, commonly used methods in the experiments are red-to-blue sideband ratios and adiabatic evolution…
Recently, neural network-based methods for computing optimal transport maps have been effectively applied to style transfer problems. However, the application of these methods to voice conversion is underexplored. In our paper, we fill this…
We introduce a computational framework leveraging universal machine learning interatomic potentials (MLIPs) to dramatically accelerate the calculation of photoluminescence (PL) spectra of atomic or molecular emitters with ab initio…
Phonon trapping has an immense impact in many areas of science and technology, from the antennas of interferometric gravitational wave detectors to chip-scale quantum micro- and nano-mechanical oscillators. It usually relies on the…
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…
We present a non-supervised approach to optimize and evaluate the synthesis of non-speech audio effects from a speech production model. We use the Pink Trombone synthesizer as a case study of a simplified production model of the vocal tract…
The use of phonological features (PFs) potentially allows language-specific phones to remain linked in training, which is highly desirable for information sharing for multilingual and crosslingual speech recognition methods for…
Recent developments in machine learning interatomic potentials (MLIPs) have empowered even non-experts in machine learning to train MLIPs for accelerating materials simulations. However, the current literature lacks clear standards for…
One of the factors limiting electron mobility in supported graphene is remote phonon scattering. We formulate the theory of the coupling between graphene plasmon and substrate surface polar phonon (SPP) modes, and find that it leads to the…