Related papers: Experiences with managing data parallel computatio…
This work presents the implementation of a fragment-based, quantum-centric supercomputing workflow for computing molecular electronic structure using quantum hardware. The workflow is applied to predict the relative energies of two…
Atomic, molecular and optical (AMO) approaches to quantum computing are promising due to their increased connectivity, long coherence times and apparent scalability. However, they have a significantly reduced cadence of syndrome extraction…
We present an architecture for scaling digital beamforming for wideband massive MIMO radar. Conventional spatial processing becomes computationally prohibitive as array size grows; for example, the computational complexity of MVDR…
Reliable quantum chemical methods for the description of molecules with dense-lying frontier orbitals are needed in the context of many chemical compounds and reactions. Here, we review developments that led to our newcomputational toolbo x…
In therapeutic design, balancing various physiochemical properties is crucial for molecule development, similar to how Multiparameter Optimization (MPO) evaluates multiple variables to meet a primary goal. While many molecular features can…
Surface wave tomography is essential for investigating the shear-wave velocity structure of the crust and upper mantle. The direct surface wave tomography method, DSurfTomo, has become one of the most widely adopted packages due to its…
The direction of arrival (DOA) estimation in array signal processing is an important research area. The effectiveness of the direction of arrival greatly determines the performance of multi-input multi-output (MIMO) antenna systems. The…
The current COVID-19 global pandemic caused by the SARS-CoV-2 betacoronavirus has resulted in over a million deaths and is having a grave socio-economic impact, hence there is an urgency to find solutions to key research challenges. Much of…
Direct air capture of Carbon Dioxide is a technical solution that does not rely on natural processes to capture CO2 from the atmosphere. In DAC, the filter material is designed to specifically bind CO2 molecules. Hence a high-capacity…
We present an efficient, linear-scaling implementation for building the (screened) Hartree-Fock exchange (HFX) matrix for periodic systems within the framework of numerical atomic orbital (NAO) basis functions. Our implementation is based…
A procedure for defining virtual spaces, and the periodic one-electron and two-electron integrals, for plane-wave second quantized Hamiltonians has been developed and demonstrated using full configuration interaction (FCI) simulations and…
This paper introduces a comprehensive open-source framework for developing correlation kernels, with a particular focus on user-defined and composition of kernels for surrogate modeling. By advancing kernel-based modeling techniques, we…
We have applied Google's TensorFlow deep learning toolkit to recognize the visualized results of the fragment molecular orbital (FMO) calculations. Typical protein structures of alpha-helix and beta-sheet provide some characteristic…
Recent advances in computational materials science present novel opportunities for structure discovery and optimization, including uncovering of unsuspected compounds and metastable structures, electronic structure, surface, and…
Chemical short-range order (SRO) provides new opportunities for tuning alloy properties, but conventional computational thermodynamics frameworks such as CALPHAD, based on Bragg-Williams mean-field approximations, cannot properly describe…
The design of structural & functional materials for specialized applications is being fueled by rapid advancements in materials synthesis, characterization, manufacturing, with sophisticated computational materials modeling frameworks that…
In probability theory, the partition function is a factor used to reduce any probability function to a density function with total probability of one. Among other statistical models used to represent joint distribution, Markov random fields…
We report APW+${lo}$ (augmented plane wave plus local orbital) density functional theory (DFT) calculations of molecule systems using the domain specific SIRIUS multi-functional DFT package. Compared to other packages the additional APW and…
Graphical model estimation from multi-omics data requires a balance between statistical estimation performance and computational scalability. We introduce a novel pseudolikelihood-based graphical model framework that reparameterizes the…
Scalable and efficient numerical simulations continue to gain importance, as computation is firmly established as the third pillar of discovery, alongside theory and experiment. Meanwhile, the performance of computing hardware grows through…