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PySCF is a general-purpose electronic structure platform designed from the ground up to emphasize code simplicity, both to aid new method development, as well as for flexibility in computational workflow. The package provides a wide range…
The multiconfiguration Dirac-Hartree-Fock (MCDHF) and relativistic configuration interaction (RCI) methods are used to provide excitation energies, radiative transition data, lifetimes, Lande g-factors, hyperfine interaction constants and…
Constrained density functional theory (cDFT) is a versatile electronic structure method that enables ground-state calculations to be performed subject to physical constraints. It thereby broadens their applicability and utility. Automated…
Coarse-grained reconfigurable arrays (CGRAs) have attracted growing interest because they exhibit performance and energy efficiency competitive with ASICs while maintaining flexibility similar to FPGAs. These properties make CGRAs…
We use the multiconfiguration Dirac-Hartree-Fock (MCDHF) method combined with the relativistic configuration interaction (RCI) approach (GRASP2K) to provide a consistent set of transition energies and radiative transition data for the lower…
The rapid progress and advancement in electronic chips technology provide a variety of new implementation options for system engineers. The choice varies between the flexible programs running on a general-purpose processor (GPP) and the…
Gaussian processes (GPs) are generally regarded as the gold standard surrogate model for emulating computationally expensive computer-based simulators. However, the problem of training GPs as accurately as possible with a minimum number of…
The increasing availability of GPUs for scientific computing has prompted interest in accelerating quantum chemical calculations through their use. The complexity of integral kernels for high angular momentum basis functions however often…
We present GridFF, an efficient method for simulating molecules on rigid substrates, derived from techniques used in protein-ligand docking in biochemistry. By projecting molecule-substrate interactions onto precomputed spatial grids with…
Climate change concerns emphasize the need for sustainable computing. Modeling the carbon footprint (CFP), including operational and embodied CFP from semiconductor use, manufacture and design, is essential. Field programmable gate arrays…
The ever-increasing complexity and operational diversity of modern Neural Networks (NNs) have caused the need for low-power and, at the same time, high-performance edge devices for AI applications. Coarse Grained Reconfigurable…
We describe our contribution as industrial stakeholders to the existing open-source GPU4PySCF project (https: //github.com/pyscf/gpu4pyscf), a GPU-accelerated Python quantum chemistry package. We have integrated GPU acceleration into other…
Time series forecasting is essential for a wide range of real-world applications. Recent studies have shown the superiority of Transformer in dealing with such problems, especially long sequence time series input(LSTI) and long sequence…
The configuration interaction relativistic Hartree-Fock (CI-RHF) model is developed in this work. Compared to the conventional configuration interaction shell model (CISM), the CI-RHF model can be applied to study the structural properties…
While coarse-grained reconfigurable arrays (CGRAs) have emerged as promising programmable accelerator architectures, pipelining applications running on CGRAs is required to ensure high maximum clock frequencies. Current CGRA compilers…
The constructions of configuration interaction (CI) expansions from a matrix-product state (MPS) involves numerous matrix operations and the skillful sampling of important configurations when in a huge Hilbert space. In this work, we…
It has been shown recently that physics-based simulation significantly enhances the disassembly capabilities of real-world assemblies with diverse 3D shapes and stringent motion constraints. However, the efficiency suffers when tackling…
Crystal structure prediction is a fundamental problem in materials science. We present CrystalFormer-CSP, an efficient framework that unifies data-driven heuristic and physics-driven optimization approaches to predict stable crystal…
The perturbatively selected configuration interaction scheme (CIPSI) is particularly effective in constructing determinantal expansions for quantum Monte Carlo (QMC) simulations with Jastrow-Slater wave functions: fast and smooth…
The recent progress on global optimizations of covariant energy density functionals (CEDFs) and global calculations of binding energies within the covariant density functional theory (CDFT) has been analyzed and reviewed. Recently developed…