相关论文: Phonon Optimized Potentials

We have examined the commonly used Tersoff and Brenner empirical interatomic potentials in the context of the phonon dispersions in graphene. We have found a parameter set for each empirical potential that provides improved fits to some…

Studying charge transport in models with nonlocal carrier--phonon interaction is difficult because it requires finite-temperature real-time correlation functions of mixed carrier--phonon operators. Focusing on models with discrete undamped…

Identifying internal parameters for planning is crucial to maximizing the performance of a planner. However, automatically tuning internal parameters which are conditioned on the problem instance is especially challenging. A recent line of…

Point multipole expansions are widely used to gain physical insight into complex distributions of charges and to reduce the cost of computing interactions between such distributions. However, practical applications that typically retain…

We theoretically investigate the transport properties of a molecule embedded in one arm of a mesoscopic Aharonov-Bohm interferometer. Due to the presence of phonons the molecule level position ($\epsilon_d$) and the electron-electron…

In molecular dynamics (MD) simulation, force field determines the capability of an individual model in capturing physical and chemistry properties. The method for generating proper parameters of the force field form is the key component for…

Optimization of constrained quantum control problems powers quantum technologies. This task becomes very difficult when these control problems are nonconvex and plagued with dense local extrema. For such problems current optimization…

Accounting for nuclear quantum effects (NQEs) can significantly alter material properties at finite temperatures. Atomic modeling using the path-integral molecular dynamics (PIMD) method can fully account for such effects, but requires…

Directed information (DI) is a fundamental measure for the study and analysis of sequential stochastic models. In particular, when optimized over input distributions it characterizes the capacity of general communication channels. However,…

We explore different ways to simplify the evaluation of the smooth overlap of atomic positions (SOAP) many-body atomic descriptor [Bart\'{o}k et al., Phys. Rev. B 87, 184115 (2013)]. Our aim is to improve the computational efficiency of…

An effective procedure to determine the optimal parameters appearing in artificial flockings is proposed in terms of optimization problems. We numerically examine genetic algorithms (GAs) to determine the optimal set of parameters such as…

Molecular Dynamics (MD) simulations are fundamental computational tools for the study of proteins and their free energy landscapes. However, sampling protein conformational changes through MD simulations is challenging due to the relatively…

Traditional theories of interfacial heat transfer by atomic vibrations, also known as phonons, do not explain how vibrational mode interactions contribute to interface conductance. Traditional methods also use the concept of phonons as…

A resolvent formalism is applied to the problem of inelastic scattering of an electron linearly coupled to a set of phonon modes. It is shown how the many phonon mode coupling and excitation can be reduced to a single phonon mode…

We propose a protocol for measurement of the phonon number distribution of a harmonic oscillator based on selective mapping to a discrete spin-1/2 degree of freedom. We consider a system of a harmonically trapped ion, where a transition…

Raman phonons are quantized molecular motions that arise from the inelastic scattering of light and mediate a wide range of spectroscopic and nonlinear optical phenomena. These can play a major role in frequency-conversion processes, but…

We present a fully nonequilibrium calculation of the low-temperature transport properties of a single molecular quantum dot coupled to local phonon mode when an ac field is applied to the gate. The resonant behavior is shown in the…

Investigating Li$^+$ transport within the amorphous lithium phosphorous oxynitride (LiPON) framework, especially across a Li||LiPON interface, has proven challenging due to its amorphous nature and varying stoichiometry, necessitating large…

Configuration Optimization Problems (COPs), which involve minimizing a loss function over a set of discrete points $\boldsymbol{\gamma} \subset P$, are common in areas like Model Order Reduction, Active Learning, and Optimal Experimental…

Molecule optimization is a critical step in drug development to improve desired properties of drug candidates through chemical modification. We developed a novel deep generative model Modof over molecular graphs for molecule optimization.…