Related papers: Multimillion Atom Simulations with NEMO 3-D
We introduce a novel electro-optomechanic neural sensor for realizing ultra-compact neural recording probes that can detect and relay electrophysiology signals from within neural tissue. This technology addresses outstanding challenges…
Ni-Mo superalloys have emerged as materials of choice for a diverse array of applications owing to their superior mechanical properties, exceptional corrosion and oxidation resistance, electrocatalytic behavior, and surface stability.…
This paper introduces a new approach for simulating magnetic properties of nanocomposites comprising magnetic particles embedded in a non-magnetic matrix, taking into account the 3D structure of the system in which particles' positions…
A powerful technique is introduced for simulating mechanical and electromechanical properties of one-dimensional nanostructures under arbitrary combinations of bending, twisting, and stretching. The technique is based on a novel control of…
Computational methods that operate on three-dimensional molecular structure have the potential to solve important questions in biology and chemistry. In particular, deep neural networks have gained significant attention, but their…
Dense arrays of semiconductor quantum dots are currently employed in highly efficient quantum dot lasers for data communications and other applications. Traditionally, the electronic properties of such quantum nanostructures have been…
We demonstrate the realization of large, fully loaded, arbitrarily-shaped three-dimensional arrays of single atoms. Using holographic methods and real-time, atom-by-atom, plane-by-plane assembly, we engineer atomic structures with up to 72…
Non-adiabatic molecular dynamics (NAMD) simulations have become an indispensable tool for investigating excited-state dynamics in solids. In this work, we propose a general framework, N$^2$AMD which employs an E(3)-equivariant deep neural…
Atomistic theory holds the promise for the ab initio development of superalloys based on the fundamental principles of quantum mechanics. The last years showed a rapid progress in the field. Results from atomistic modeling enter…
This paper has been withdrawn by the authors. The 3D distribution of self-assembled stacked quantum dots (QDs) is a key parameter to obtain the highest performance in a variety of optoelectronic devices. In this work, we have measured this…
Generative models have achieved impressive results in many domains including image and text generation. In the natural sciences, generative models have led to rapid progress in automated drug discovery. Many of the current methods focus on…
Molecular machines may resolve three distinct bottlenecks of scientific advancement. Nanofactories (Phoenix, 2003) composed of MM may produce atomically perfect products spending negligible amount of energy (Hess, 2004) thus alleviating the…
We present the Virtual Quantum Device (VQD) platform, a system based on the QuEST quantum emulator. Through the use of VQDs, non-expert users can emulate specific quantum computers with detailed error models, bespoke gate sets and…
Quantum computing has emerged as a promising platform for simulating strongly correlated systems in chemistry, for which the standard quantum chemistry methods are either qualitatively inaccurate or too expensive. However, due to the…
An exponential increase in the performance of silicon microelectronics and the demand to manufacture in great volumes has created an ecosystem that requires increasingly complex tools to fabricate and characterize the next generation of…
De novo 3D molecule generation is a pivotal task in drug discovery. However, many recent geometric generative models struggle to produce high-quality 3D structures, even if they maintain 2D validity and topological stability. To tackle this…
Considering the increasing number of experimental results in the manufacturing process of quantum dots with different geometries, and the fact that most numerical methods that can be used to investigate quantum dots with non-trivial…
We describe the application of nanoelectromechanical systems (NEMS) to ultrasensitive mass detection. In these experiments, a modulated flux of atoms was adsorbed upon the surface of a 32.8 MHz NEMS resonator within an ultrahigh vacuum…
Carbon-supported nanoparticles have been used widely as efficient catalysts due to their enhanced surface-to-volume ratio. To investigate their structure-property relationships, acquiring 3D elemental distribution is highly required. Here,…
The article considers the simulation of the formation of a multilayer nanocomposite, the combination of elements of which gives rise to the effect of a spin valve. The relevance and importance of the effects in the field of spintronics and…