Related papers: Efficient numerical simulation of granular matter …
Real-world data collection for robotics is costly and resource-intensive, requiring skilled operators and expensive hardware. Simulations offer a scalable alternative but often fail to achieve sim-to-real generalization due to geometric and…
A brief review of the SIESTA project is presented in the context of linear-scaling density-functional methods for electronic-structure calculations and molecular-dynamics simulations of systems with a large number of atoms. Applications of…
Physics-based manipulation in clutter involves complex interaction between multiple objects. In this paper, we consider the problem of learning, from interaction in a physics simulator, manipulation skills to solve this multi-step…
In recent years, simulation methods based on the scaling of atomic potential functions, such as quasi-coarse-grained dynamics and coarse-grained dynamics, have shown promising results for modeling crystalline systems at multiple scales.…
We propose a new model for the description of complex granular particles and their interaction in molecular dynamics simulations of granular material in two dimensions. The grains are composed of triangles which are connected by deformable…
Numerous molecular systems, including solutions, proteins, and composite materials, can be modeled using mixed-resolution representations, of which the quantum mechanics/molecular mechanics (QM/MM) approach has become the most widely used.…
Simulations of chemical dynamics are a powerful means for understanding chemistry. However, classical computers struggle to simulate many chemical processes, especially non-adiabatic ones, where the Born-Oppenheimer approximation breaks…
Granular dampers are systems used to attenuate undesired vibrations produced by mechanical devices. They consist of cavities filled by granular particles. In this work, we consider a granular damper filled with a binary mixture of…
Density matrices evolved according the von Neumann equation are commonly used to simulate the dynamics of driven quantum systems. However, computational methods using density matrices are often too slow to explore the large parameter spaces…
The experimental realisation of large scale many-body systems has seen immense progress in recent years, rendering full tomography tools for state identification inefficient, especially for continuous systems. In order to work with these…
Theoretical concepts in condensed matter physics are typically verified and also developed by exploiting computer simulations mostly in simple models. Predictions based on these usually isotropic models are often at odds with measurement…
The inversion of linear systems is a fundamental step in many inverse problems. Computational challenges exist when trying to invert large linear systems, where limited computing resources mean that only part of the system can be kept in…
Quantifying uncertainties in physical or engineering systems often requires a large number of simulations of the underlying computer models that are computationally intensive. Emulators or surrogate models are often used to accelerate the…
The long time dynamics of polymeric materials has been extensively studied in the past through various experimental techniques and computer simulations. While computer simulations typically treat generic, simplified models, experiments deal…
A numerical model and parallel software for 3D simulations of granular flows have been developed based on the Lagrangian particle (LP) method [R.Samulyak, X. Wang, H.-C. Chen, Lagrangian particle method for compressible fluid dynamics, J.…
We present a novel method for reconstructing parametric, volumetric, multi-story building models from unstructured, unfiltered indoor point clouds by means of solving an integer linear optimization problem. Our approach overcomes…
Modeling and simulating the protein folding process overall remains a grand challenge in computational biology. We systematically investigate end-to-end quantum algorithms for simulating various protein dynamics with effects, such as…
The ability to perform ab initio molecular dynamics simulations using potential energies calculated on quantum computers would allow virtually exact dynamics for chemical and biochemical systems, with substantial impacts on the fields of…
Due to advances in computer hardware and new algorithms, it is now possible to perform highly accurate many-body simulations of realistic materials with all their intrinsic complications. The success of these simulations leaves us with a…
A new concept of the molecular structure optimization method based on quantum dynamics computations is presented. Nuclei are treated as quantum mechanical particles, as are electrons, and the many-body wave function of the system is…