Related papers: GFCCLib: Scalable and Efficient Coupled-Cluster Gr…
Currently, density-based clustering algorithms are widely applied because they can detect clusters with arbitrary shapes. However, they perform poorly in measuring global density, determining reasonable cluster centers or structures,…
The L-CSC (Lattice Computer for Scientific Computing) is a general purpose compute cluster built of commodity hardware installed at GSI. Its main operational purpose is Lattice QCD (LQCD) calculations for physics simulations. Quantum Chromo…
Artificial Intelligence for scientific applications increasingly requires training large models on data that cannot be centralized due to privacy constraints, data sovereignty, or the sheer volume of data generated. Federated learning (FL)…
A method based on separated integration to estimate anharmonic corrections to energy and vibration of molecules in a second-order diagrammatic vibrational many-body Green's function formalism has already been presented. A severe bottleneck…
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…
Most, if not all the modern scientific simulation packages utilize matrix algebra operations. Among the operation of the linear algebra, one of the most important kernels is the multiplication of matrices, dense and sparse. Examples of…
Federated Learning (FL) holds the potential to advance equality in health by enabling diverse institutions to collaboratively train deep learning (DL) models, even with limited data. However, the significant resource requirements of FL…
As the data size in Machine Learning fields grows exponentially, it is inevitable to accelerate the computation by utilizing the ever-growing large number of available cores provided by high-performance computing hardware. However, existing…
Immense interest in quantum computing has prompted development of electronic structure methods that are suitable for quantum hardware. However, the slow pace at which quantum hardware progresses, forces researchers to implement their ideas…
We present an implementation of all-electron density-functional theory for massively parallel GPGPU-based platforms, using localized atom-centered basis functions and real-space integration grids. Special attention is paid to domain…
The development of fault-tolerant quantum computers (FTQCs) is receiving increasing attention within the quantum computing community. Like conventional digital computers, FTQCs, which utilize error correction and millions of physical…
The development of a large scale quantum computer is a highly sought after goal of fundamental research and consequently a highly non-trivial problem. Scalability in quantum information processing is not just a problem of qubit…
We present the quantum-selected configuration interaction-tailored coupled-cluster (QSCI-TCC) method, a hybrid quantum-classical scheme that tailors coupled-cluster (CC) theory with a quantum-selected configuration interaction (QSCI) wave…
The purpose of this paper is to introduce Condensed-Matter-Laboratory (CML) application for simulating solids and nanostructures and calculating different properties of them by density functional theory and using Green's function theory in…
An efficient integral library Libcint was designed to automatically implement general integrals for Gaussian-type scalar and spinor basis functions. The library can handle arbitrary integral expressions on top of $\mathbf{p}$, $\mathbf{r}$…
We give an efficient algorithm for robustly clustering of a mixture of two arbitrary Gaussians, a central open problem in the theory of computationally efficient robust estimation, assuming only that the the means of the component Gaussians…
The cumulant expansion is a powerful approach for including correlation effects in electronic structure calculations beyond the GW approximation. However, current implementations are incomplete since they ignore terms that lead to partial…
In this work, we investigate the possibility of improving multireference-driven coupled cluster (CC) approaches with an algorithm that iteratively combines complete active space (CAS) calculations with tailored CC and externally corrected…
In this work, we aim to solve a practical use-case of unsupervised clustering which has applications in predictive maintenance in the energy operations sector using quantum computers. Using only cloud access to quantum computers, we…
The task of computing wavefunctions that are accurate, yet simple enough mathematical objects to use for reasoning has long been a challenge in quantum chemistry. The difficulty in drawing physical conclusions from a wavefunction is often…