Related papers: Scalable Nuclear Density Functional Theory with Sk…
We solve the nuclear two-body and three-body bound states via quantum simulations of pionless effective field theory on a lattice in position space. While the employed lattice remains small, the usage of local Hamiltonians including two-…
This article presents the development and validation of a hybrid multi-sphere discrete element framework - Rigid3D, for the simulation of granular systems with arbitrarily shaped particles in 3D space. In this DEM framework, a non-spherical…
We propose a new scalable platform for quantum computing (QC) -- an array of optically trapped symmetric-top molecules (STMs) of the alkaline earth monomethoxide (MOCH$_3$) family. Individual STMs form qubits, and the system is readily…
Equivariant diffusion models have achieved impressive performance in 3D molecule generation. These models incorporate Euclidean symmetries of 3D molecules by utilizing an SE(3)-equivariant denoising network. However, specialized equivariant…
We develop a multiscale hybrid scheme for simulations of soft condensed matter systems, which allows one to treat the system at the particle level in selected regions of space, and at the continuum level elsewhere. It is derived…
N-body algorithms for long-range unscreened interactions like gravity belong to a class of highly irregular problems whose optimal solution is a challenging task for present-day massively parallel computers. In this paper we describe a…
Magnetic molecules, modelled as finite-size spin systems, are test-beds for quantum phenomena and could constitute key elements in future spintronics devices, long-lasting nanoscale memories or noise-resilient quantum computing platforms.…
We propose that scaling dimensions of d=3 conformal field theories can be studied on a system of qubits with near term quantum simulation platforms. Our proposal chooses couplings of quantum many-body problems on a polyhedral lattice at…
We present a scalable framework for learning deterministic and probabilistic neural surrogates for high-resolution 3D physics simulations. We introduce a hybrid CNN-Transformer backbone architecture targeted for 3D physics simulations,…
We have developed a parallel Particle-Particle, Particle-Mesh (P3M) simulation code for the Cray T3E parallel supercomputer that is well suited to studying the time evolution of systems of particles interacting via gravity and gas forces in…
Density Functional Theory (DFT) is widely used for atomistic simulations. However, its reach stays limited due to several limitations such as lack of accurate exchange-correlation functional, requirement of costly O(N 3) diagonalization…
We describe a parallel version of our tree-code for the simulation of self-gravitating systems in Astrophysics. It is based on a dynamic and adaptive method for the domain decomposition, which exploits the hierarchical data arrangement used…
Density-functional theory (DFT) has revolutionized computer simulations in chemistry and material science. A faithful implementation of the theory requires self-consistent calculations. However, this effort involves repeatedly diagonalizing…
Quantum computers hold promise to enable efficient simulations of the properties of molecules and materials; however, at present they only permit ab initio calculations of a few atoms, due to a limited number of qubits. In order to harness…
Kohn-Sham spin-density functional theory provides an efficient and accurate model to study electron-electron interaction effects in quantum dots, but its application to large systems is a challenge. An efficient algorithm for the…
The current status of the application of covariant density functional theory to microscopic description of nuclear fission with main emphasis on superheavy nuclei (SHN) is reviewed. The softness of SHN in the triaxial plane leads to an…
Nuclear magnetic resonance offers an appealing prospect for implementation of quantum computers, because of the long coherence times associated with nuclear spins, and extensive laboratory experience in manipulating the spins with radio…
Calculating the effects of Coherent Synchrotron Radiation (CSR) is one of the most computationally expensive tasks in accelerator physics. Here, we use convolutional neural networks (CNN's), along with a latent conditional diffusion (LCD)…
Galactic cosmic rays are the high-energy particles that stream into our solar system from distant corners of our Galaxy and some low energy particles are from the Sun which are associated with solar flares. The Earth atmosphere serves as an…
While the exponential growth of the space sector and new operative concepts ask for higher spacecraft autonomy, the development of AI-assisted space systems was so far hindered by the low availability of power and energy typical of space…