Related papers: Graspg -- An extension to Grasp2018 based on Confi…
A combined N--body/SPH code is presented which benefits from the high speed of the special purpose hardware GRAPE (GRAvity PipE). Besides gravitational forces, GRAPE also returns the list of neighbours and can, therefore, be used to speed…
Even when starting with a very poor initial guess, the iterative configuration interaction (iCI) approach can converge from above to full CI very quickly by constructing and diagonalizing a small Hamiltonian matrix at each…
The complete active space self-consistent field (CASSCF) method is the principal approach employed for studying strongly correlated systems. However, exact CASSCF can only be performed on small active spaces of ~20 electrons in ~20 orbitals…
Designing accelerators for resource- and power-constrained applications is a daunting task. High-level Synthesis (HLS) addresses these constraints through resource sharing, an optimization at the HLS binding stage that maps multiple…
We investigate configuration-interaction (CI) calculations on a basis of molecular orbitals generated by preliminary density-functional theory (DFT) calculations. We use this CI/DFT framework to improve the modeling of core-excited states…
Growing global concerns about climate change highlight the need for environmentally sustainable computing. The ecological impact of computing, including operational and embodied, is a key consideration. Field Programmable Gate Arrays…
We present an efficient orbital optimization procedure that combines the highly GPU accelerated, spin-adapted density matrix renormalization group (DMRG) method with the complete active space self-consistent field (CAS-SCF) approach for…
Classifier-Free Guidance (CFG) enhances the quality and condition adherence of text-to-image diffusion models. It operates by combining the conditional and unconditional predictions using a fixed weight. However, recent works vary the…
The controller state and reference governor (CSRG) is an add-on scheme for nominal closed-loop systems with dynamic controllers which supervises the controller internal state and the reference input to the closed-loop system to enforce…
Coarse-Grained Reconfigurable Arrays (CGRAs) hold great promise as power-efficient edge accelerator, offering versatility beyond AI applications. Morpher, an open-source, architecture-adaptive CGRA design framework, is specifically designed…
Graph condensation reduces the size of large graphs while preserving performance, addressing the scalability challenges of Graph Neural Networks caused by computational inefficiencies on large datasets. Existing methods often rely on…
We use the recently-developed Heat-bath Configuration Interaction (HCI) algorithm as an efficient active-space solver to perform multi-configuration self-consistent field calculations (HCISCF) with large active spaces. We give a detailed…
Generative adversarial networks (GANs) have promoted remarkable advances in single-image super-resolution (SR) by recovering photo-realistic images. However, high memory consumption of GAN-based SR (usually generators) causes performance…
Configuration Interaction (CI) calculations on the ground state of the C atom are carried out using a small basis set of Slater orbitals [7s6p5d4f3g]. The configurations are selected according to their contribution to the total energy. One…
Embedded systems have pervaded all walks of our life. With the increasing importance of mobile embedded systems and flexible applications, considerable progress in research has been made for power management. Power constraints are…
Solving computer-aided synthesis planning is essential for enabling fully automated, robot-assisted synthesis workflows and improving the efficiency of drug discovery. A key challenge, however, is bridging the gap between computational…
The burdensome training costs on large-scale graphs have aroused significant interest in graph condensation, which involves tuning Graph Neural Networks (GNNs) on a small condensed graph for use on the large-scale original graph. Existing…
CalcHEP is a package for computation of Feynman diagrams and integration over multi-particle phase space. The main idea prescribed into CalcHEP is to make available passing on from Lagrangians to the final distributions effectively with a…
Large-scale density functional theory (DFT) calculations provide a powerful tool to investigate the atomic and electronic structure of materials with complex structures. This article reviews a large-scale DFT calculation method, the…
A representation gap exists between grasp synthesis for rigid and soft grippers. Anygrasp [1] and many other grasp synthesis methods are designed for rigid parallel grippers, and adapting them to soft grippers often fails to capture their…