Related papers: eT 1.0: an open source electronic structure progra…
We propose a new numerical scheme designed for a wide class of structured population models based on the idea of operator splitting and particle approximations. This scheme is related to the Escalator Boxcar Train (EBT) method commonly used…
This paper introduces Easy One-Step Text-to-Speech (E1 TTS), an efficient non-autoregressive zero-shot text-to-speech system based on denoising diffusion pretraining and distribution matching distillation. The training of E1 TTS is…
This article deals with the general implementation of 4-component spinor relativistic extended coupled cluster (ECC) method to calculate first order property of atoms and molecules in their open-shell ground state configuration. The…
We present a novel "linear combination of atomic orbitals"-type of approximation, enabling accurate electronic structure calculations for systems of up to 20 or more electronically coupled quantum dots. Using realistic single quantum dot…
The methods which are actively used for electronic structure calculations of low-lying states of heavy- and superheavy-element compounds are briefly described. The advantages and disadvantages of calculations with the Dirac-Coulomb-Breit…
Electromagnetics has an important role to play in solving the next generation of geoscience problems. These problems are multidisciplinary, complex, and require collaboration. This is especially true at the base scientific level where the…
We introduce a new equation-of-motion coupled-cluster method based on a pair coupled-cluster doubles (pCCD) reference, termed frozen-pair EOM-CCSD (EOM-fpCCSD). This approach combines the computational efficiency of the pCCD ansatz with a…
Benchmarking and co-design are essential for driving optimizations and innovation around ML models, ML software, and next-generation hardware. Full workload benchmarks, e.g. MLPerf, play an essential role in enabling fair comparison across…
In safety-critical systems, timing accuracy is the key to achieving precise I/O control. To meet such strict timing requirements, dedicated hardware assistance has recently been investigated and developed. However, these solutions are often…
We show here that the Hamiltonian for an electronic system may be written exactly in terms of fluctuation operators that transition constituent fragments between internally correlated states, accounting rigorously for inter-fragment…
ScaleLat (Scale Lattice) is a computer program written in C for performing the atomic structure analysis of multi-phase system or high entropy alloys (HEAs). The program implements an atomic cluster extraction algorithm to obtain all…
The fast pace of artificial intelligence~(AI) innovation demands an agile methodology for observation, reproduction and optimization of distributed machine learning~(ML) workload behavior in production AI systems and enables efficient…
We present a novel approach to spin-adapted coupled cluster theory. This approach is based on the entanglement of an open-shell molecule with electrons in a non-interacting bath; together they form a closed-shell state. For the total…
Unitary Coupled Cluster (UCC) theory is a promising variational method for electronic structure calculations, especially for strongly correlated systems and quantum computers. However, its practical application is limited by the steep…
Electronic structure simulation (ESS) has been used for decades to provide quantitative scientific insights on an atomistic scale, enabling advances in chemistry, biology, and materials science, among other disciplines. Following standard…
Exact diagonalization (ED) is one of the most reliable and established numerical methods of quantum many-body theory. The main limiting factor of the method is the exponential scaling of Hilbert space dimension with system size.…
The DEEP projects have developed a variety of hardware and software technologies aiming at improving the efficiency and usability of next generation high-performance computers. They evolve around an innovative concept for heterogeneous…
\textbf{A}ccuracy, \textbf{R}obustness to noises and scales, \textbf{I}nterpretability, \textbf{S}peed, and \textbf{E}asy to use (ARISE) are crucial requirements of a good clustering algorithm. However, achieving these goals simultaneously…
Modern in-orbit satellites and other available remote sensing tools have generated a huge availability of public data waiting to be exploited in different formats hosted on different servers. In this context, ETL formalism becomes relevant…
Early Time Series Classification (ETSC) is critical in time-sensitive medical applications such as sepsis, yet it presents an inherent trade-off between accuracy and earliness. This trade-off arises from two core challenges: 1) models…