相关论文: Phonon Optimized Potentials

We have developed a computational code, DynaPhoPy, that allow us to extract the microscopic anharmonic phonon properties from molecular dynamics (MD) simulations using the normal-mode-decomposition technique as presented by Sun et al. [T.…

We consider an open molecular junction in which electrons are coupled to multi-mode phonons. Using a master equation approach for equilibrated phonons, we show that nearly-degenerate phonon modes can be mapped into an effective single mode,…

The paradigm that the primary amino acid sequence prescribes structure and thus function has for a long time been central to the understanding of protein science. Though the theory is supported by the behaviour of most structured proteins,…

Trapped ions offer a pristine platform for quantum computation and simulation, but improving their coherence remains a crucial challenge. Here, we propose and analyze a new strategy to enhance the coherent interactions in trapped ion…

The accuracy of molecular simulations is fundamentally limited by the interatomic potentials that govern atomic interactions. Traditional potential development, which relies heavily on ab initio calculations, frequently struggles to…

Molecular dynamics simulations have become essential in many areas of atomistic modelling from drug discovery to materials science. They provide critical atomic-level insights into key dynamical events experiments cannot easily capture.…

The accurate calculation of phonons and vibrational spectra remains a significant challenge, requiring highly precise evaluations of interatomic forces. Traditional methods based on the quantum description of the electronic structure, while…

While the vibrational thermodynamics of materials with small anharmonicity at low temperatures has been understood well based on the harmonic phonons approximation; at high temperatures, this understanding must accommodate how phonons…

We devise an efficient scheme to determine vibrational properties from Path Integral Molecular Dynamics (PIMD) simulations. The method is based on zero-time Kubo-transformed correlation functions and captures the anharmonicity of the…

Accurate trajectory prediction is crucial for safe and efficient autonomous driving, but handling partial observations presents significant challenges. To address this, we propose a novel trajectory prediction framework called Partial…

Phonon calculations based on first principle electronic structure theory, such as the Kohn-Sham density functional theory, have wide applications in physics, chemistry and material science. The computational cost of first principle phonon…

The simultaneous orthogonal matching pursuit (SOMP) algorithm aims to find the joint support of a set of sparse signals acquired under a multiple measurement vector model. Critically, the analysis of SOMP depends on the maximal inner…

In this paper, we present a method for fine-tuning models trained on the Deep Noise Suppression (DNS) 2020 Challenge to improve their performance on Voice over Internet Protocol (VoIP) applications. Our approach involves adapting the DNS…

Optimal Transport (OT) is being widely used in various fields such as machine learning and computer vision, as it is a powerful tool for measuring the similarity between probability distributions and histograms. In previous studies, OT has…

Noncoplanar radiation therapy treatment planning has the potential to improve dosimetric quality as compared to traditional coplanar techniques. Likewise, automated treatment planning algorithms can reduce a planner's active treatment…

We develop a neuroevolution-potential (NEP) framework for generating neural network based machine-learning potentials. They are trained using an evolutionary strategy for performing large-scale molecular dynamics (MD) simulations. A…

With just a few speech samples, it is possible to perfectly replicate a speaker's voice in recent years, while malicious voice exploitation (e.g., telecom fraud for illegal financial gain) has brought huge hazards in our daily lives.…

Predicting molecule-protein interactions (MPIs) is a fundamental task in computational biology, with crucial applications in drug discovery and molecular function annotation. However, existing MPI models face two major challenges. First,…

Accurate protein function prediction requires integrating heterogeneous intrinsic signals (e.g., sequence and structure) with noisy extrinsic contexts (e.g., protein-protein interactions and GO term annotations). However, two key challenges…

The dynamical mean-field method is used to formulate a computationally tractable theory of electron-phonon interactions in systems with arbitrary local electron-electron interactions in the physically relevant adiabatic limit of phonon…