相关论文: Phonon Optimized Potentials
Analytical modeling of field-assisted molecular communication under dynamic electric fields is fundamentally challenging due to the coupling between stochastic transport and complex boundary geometries, which renders conventional partial…
Understanding the electrical and thermal transport properties of materials is critical to the design of electronics, sensors and energy conversion devices. Computational modeling can accurately predict materials properties but, in order to…
Machine learned interatomic potentials (MLIPs) have emerged as powerful tools for molecular dynamics (MD) simulations with their competitive accuracy and computational efficiency. However, MLIPs are often observed to exhibit un-physical…
The optimized effective potential (OEP) approach has so far mainly been used in benchmark studies and for the evaluation of band gaps. In this work, we extend the application of the OEP by determining the analytical ionic forces within the…
Possibilistic and qualitative POMDPs (pi-POMDPs) are counterparts of POMDPs used to model situations where the agent's initial belief or observation probabilities are imprecise due to lack of past experiences or insufficient data…
Machine learning interatomic potentials (MLIPs) based on a large dataset obtained by density functional theory (DFT) calculation have been developed recently. This study gives both conceptual and practical bases for the high accuracy of…
Accurate exploration of protein conformational ensembles is essential for uncovering function but remains hard because molecular-dynamics (MD) simulations suffer from high computational costs and energy-barrier trapping. This paper presents…
Quantum models for synchronously pumped type I optical parametric oscillators (SPOPO) are presented. The study of the dynamics of SPOPOs, which typically involves millions of coupled signal longitudinal modes, is significantly simplified…
Many materials properties depend on higher-order derivatives of the potential energy surface, yet machine learned interatomic potentials (MLIPs) trained with a standard loss on energy, force, and stress errors can exhibit error in…
This work presents recent the progress in the development of the Concurrent Atomistic-Continuum (CAC) method for coarse-grained space- and time-resolved atomistic simulations of phonon transport. Application examples, including heat pulses…
Objective: Radiation therapy treatment planning is a time-consuming, iterative process with potentially high inter-planner variability. Fully automated treatment planning processes could reduce a planner's active treatment planning time and…
The paper describes a novel methodology of designing granular phononic crystals for acoustic wave manipulations. A discrete element method is utilized to model the dynamics of a pulse wave propagating through the densely packed assembly of…
This research introduces a novel AI techniques as Mixture-of-Experts Transformers with Group Relative Policy Optimization (GRPO) for voice health care applications on voice pathology detection. With the architectural innovations, we adopt…
We introduce and explore an approach for constructing force fields for small molecules, which combines intuitive low body order empirical force field terms with the concepts of data driven statistical fits of recent machine learned…
Interatomic potentials approximate the potential energy of atoms as a function of their coordinates. Their main application is the effective simulation of many-atom systems. Here, we review empirical interatomic potentials designed to…
Phosphorus has diverse chemical bonds and even in its two-dimensional form there are three stable allotropes: black phosphorene (Black-P), blue phosphorene (Blue-P), and violet phosphorene (Violet-P). Due to the complexity of these…
We introduce phonon state tomography (PST) as a diagnostic probe of electron dynamics in solids whose phonons are optically excited by a laser pulse at initial time. Using a projected-purified matrix-product states algorithm, PST decomposes…
We present a new approach for the two-temperature molecular dynamics (MD) model for coupled simulations of electronic and phonon heat conduction in nanoscale systems. The proposed method uses a master equation to perform heat conduction of…
The calculation of potential energy surfaces for quantum dynamics can be a time consuming task -- especially when a high level of theory for the electronic structure calculation is required. We propose an adaptive interpolation algorithm…
Precision tuning or customized precision number representations is emerging, in these recent years, as one of the most promising techniques that has a positive impact on the footprint of programs concerning energy consumption, bandwidth…