Related papers: Phonon Optimized Potentials
Complex absorbing potentials (CAPs) are artificial potentials added to electronic Hamiltonians to make the wave function of metastable electronic states square-integrable. This makes electronic-structure theory of resonances comparable to…
The Fourth Generation (4G) of mobile communication systems was optimized to offer high data rates with high terminal mobility by ensuring strict synchronism and perfect orthogonality. However, the trend for novel applications, that had not…
Machine-Learning Interatomic Potentials (MLIPs) have surged in popularity due to their promise of expanding the spatiotemporal scales possible for simulating molecules with high fidelity. The accuracy of any MLIP is dependent on the data…
Finding better solutions to combinatorial optimization problems could have a large positive impact on many real-world application areas, such as logistics. For this reason, significant efforts have been made to design novel optimisation…
Efficiently creating a concise but comprehensive data set for training machine-learned interatomic potentials (MLIPs) is an under-explored problem. Active learning, which uses biased or unbiased molecular dynamics (MD) to generate candidate…
Determining the types and concentrations of vacancies present in intentionally doped GaN is a notoriously difficult and long-debated problem. Here we use an unconventional approach, based on thermal transport modeling, to determine the…
The transition probability for a one dimensional tunneling electron coupled to acoustical phonons is calculated, with the Feynman path-integral method for zero temperature. We considered a realistic electron phonon interaction (deformation…
Tripartite entanglement as a remarkable resource in quantum information science has been extensively investigated in hybrid quantum systems, whereas it is generally weak and prone to be suppressed by noise, restricting its practical…
Phonon quasi-particles have been monumental in microscopically understanding thermodynamics and transport properties in condensed matter for decades. Phonons have one-to-one correspondence with harmonic eigenstates and their energies are…
Atomistic modeling is a widely employed theoretical method of computational materials science. It has found particular utility in the study of magnetic materials. Initially, magnetic empirical interatomic potentials or spin-polarized…
We study the influence of the phonon environment on the electron dynamics in a doped quantum dot molecule. A non-perturbative quantum kinetic theory based on correlation expansion is used in order to describe both diagonal and off-diagonal…
Optical parametric amplifiers (OPAs) are promising to overcome the wavelength coverage and noise limitations in conventional optical amplifiers based on rare-earth doping and semiconductor gain. However, the high power requirement remains a…
Phonon anharmonicity is ubiquitous in real materials and is crucial for understanding thermal properties and phase stability. In this work, we show that anharmonic phonon modes can be obtained by maximizing their vibration stability during…
In recent decades, cold atom experiments have become increasingly complex. While computers control most parameters, optimization is mostly done manually. This is a time-consuming task for a high-dimensional parameter space with unknown…
The highly anisotropic thermal conductivity in layered materials is crucial for a broad range of applications such as thermal management of electronic devices, thermal insulation, and thermoelectrics. Understanding of anisotropic thermal…
Plasmonic molecular nanojunctions exhibit opto-mechanical coupling at the nanoscale, enabling intertwined optical, vibrational and electronic phenomena. Here, we demonstrate plasmon-mediated phonon pumping, driven by inelastic electron…
We present a computational protocol, based on density matrix perturbation theory, to obtain non-adiabatic, frequency-dependent electron-phonon self-energies for molecules and solids. Our approach enables the evaluation of electron-phonon…
To ensure preservation of local or global bounds for numerical solutions of conservation laws, we constrain a baseline finite element discretization using optimization-based (OB) flux correction. The main novelty of the proposed methodology…
The vibrations of a chain of trapped ions can be considered, under suitable experimental conditions, as an ensemble of interacting phonons, whose quantum dynamics is governed by a Bose--Hubbard Hamiltonian. In this work we study the quantum…
Electronic transport in diatomic molecules (two-level systems) connected to metallic contacts is analyzed in the presence of competing electron-electron and electron-phonon interactions. We show that phonon emission and absorption processes…