相关论文: Associative bond swaps in molecular dynamics

We present a detailed investigation of the electronic structure and bonding characteristics of hydrogen-based molecular systems (\ch{H2+}, \ch{H2}, \ch{H2-}) using the Exact Diagonalization Ab Initio (EDABI) approach within the framework of…

Image acquisition techniques such as micro-computed tomography are nowadays widely available. Quantitative analysis of the resulting 3D image data enables geometric characterization of the micro-structure of materials. Stochastic geometry…

Recent advancements in sensor technology and deep learning have led to significant progress in 3D human body reconstruction. However, most existing approaches rely on data from a specific sensor, which can be unreliable due to the inherent…

The dynamic nature of proteins, influenced by ligand interactions, is essential for comprehending protein function and progressing drug discovery. Traditional structure-based drug design (SBDD) approaches typically target binding sites with…

We propose the powerful integration of the Hybrid Monte Carlo (hybridMC) algorithm and Well-Tempered Metadynamics. This new algorithm, hybridMC-MetaD, enhances the flexibility and applicability of metadynamics by allowing for the…

A shadow molecular dynamics scheme for flexible charge models is presented, where the shadow Born-Oppenheimer potential is derived from a coarse-grained approximation of range-separated density functional theory. The interatomic potential,…

Colloidal particles with mobile binding molecules constitute a powerful platform for probing the physics of self-assembly. Binding molecules are free to diffuse and rearrange on the surface, giving rise to spontaneous control over the…

Many-body correlations play an essential role in the ab initio description of nuclei with nuclear bare interactions. We propose a new framework to describe light nuclei by the hybridization of the tensor-optimized antisymmetrized molecular…

Hybrid molecular dynamics/Monte Carlo simulations used to study melts of unentangled, thermoreversibly associating supramolecular polymers. In this first of a series of papers, we describe and validate a model that is effective in…

While quantum simulators promise to explore quantum many-body physics beyond classical computation, their capabilities are limited by the available native interactions in the hardware. On many platforms, accessible Hamiltonians are largely…

Accelerated algorithms for simulating the morphological evolution of strained heteroeptiaxy based on a ball and spring lattice model in three dimensions are explained. We derive exact Green's function formalisms for boundary values in the…

We study the tensor-optimized antisymmetrized molecular dynamics (TOAMD) as a successive variational method in many-body systems with strong interaction for nuclei. In TOAMD, the correlation functions for the tensor force and the…

We consider a hybrid atom-ion system consisting of a pair of bosons interacting with a single ion in a quasi-one-dimensional trapping geometry. Building upon a model potential for the atom-ion interaction developed in earlier theoretical…

We use recent theoretical advances to develop a new functional form for interatomic forces in bulk silicon. The theoretical results underlying the model include a novel analysis of elastic properties for the diamond and graphitic structures…

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…

-Molecular simulations allow the study of properties and interactions of molecular systems. This article presents an improved version of the Adaptive Resolution Scheme that links two systems having atomistic (also called fine-grained) and…

Variable stiffness is a key capability in biological and robotic systems, enabling adaptive interaction across tasks and environments. Mechanical metamaterials offer an alternative to conventional mechatronic solutions by encoding stiffness…

The superfluid stiffness fundamentally constrains the transition temperature of superconductors, especially in the strongly coupled regime. However, accurately determining this inherently quantum many-body property in microscopic models…

We pursue three-body bound states in a one-dimensional tight-binding lattice described by the Bose-Hubbard model with strong on-site interaction. Apart from the simple strongly-bound "trimer" state corresponding to all three particles…

Recent experiments show that periodic modulations of cold atoms in optical lattices may be used to engineer and explore interesting models. We show that double modulation, combining lattice shaking and modulated interactions allows for the…