Related papers: The dynamic parallel distribution algorithm for hy…
In this paper, we consider an energy-harvesting (EH) relay system consisting of a source, a destination, and multiple EH decode-and-forward (DF) relays that can harvest the energy from their received radio signals. A power-splitting ratio…
Finite-element (FE) discretisations have emerged as a powerful real-space alternative to large-scale Kohn-Sham density functional theory (DFT) calculations, offering systematic convergence, excellent parallel scalability, while…
We consider cooperative communications with energy harvesting (EH) relays, and develop a distributed power control mechanism for the relaying terminals. Unlike prior art which mainly deal with single-relay systems with saturated traffic…
Aggregating distributed energy resources (DERs) is of great significance to improve the overall operational efficiency of smart grid. The aggregation model needs to consider various factors such as network constraints, operational…
We present SmartExchange, an algorithm-hardware co-design framework to trade higher-cost memory storage/access for lower-cost computation, for energy-efficient inference of deep neural networks (DNNs). We develop a novel algorithm to…
Self-consistency based Kohn-Sham density functional theory (KS-DFT) electronic structure calculations with Gaussian basis sets are reported for a set of 17 protein-like molecules with geometries obtained from the protein data bank. It is…
Energy-harvesting (EH) and wireless power transfer in cooperative relaying networks have recently attracted a considerable amount of research attention. Most of the existing work on this topic however focuses on Rayleigh fading channels,…
Retrieval-augmented code generation often conditions the decoder on large retrieved code snippets. This ties online inference cost to repository size and introduces noise from long contexts. We present Hierarchical Embedding Fusion (HEF), a…
We present an accurate and efficient framework for real-space Hubbard-corrected density functional theory. In particular, we obtain expressions for the energy, atomic forces, and stress tensor suitable for real-space finite-difference…
We introduce an orbital-optimized double-hybrid (DH) scheme using the optimized-effective-potential (OEP) method. The orbitals are optimized using a local potential corresponding to the complete exchange-correlation energy expression…
Efficient implementations of parallel applications on heterogeneous hybrid architectures require a careful balance between computations and communications with accelerator devices. Even if most of the communication time can be overlapped by…
DFT is used throughout nanoscience, especially when modeling spin-dependent properties that are important in spintronics. But standard quantum chemical methods (both CCSD(T) and self-consistent semilocal density functional calculations)…
Although many programs have been published for fully numerical Hartree--Fock (HF) or density functional (DF) calculations on atoms, we are not aware of any that support hybrid DFs, which are popular within the quantum chemistry community…
The rapid adoption of low-precision arithmetic in artificial intelligence and edge computing has created a strong demand for energy-efficient and flexible floating-point multiply-accumulate (MAC) units. This paper presents a dual-precision…
High-performance computing (HPC) has revolutionized our ability to perform detailed simulations of complex real-world processes. A prominent contemporary example is from aerospace propulsion, where HPC is used for rotating detonation rocket…
A hybrid Kohn-Sham Density Functional Theory (KS-DFT) and 1-electron Reduced Density Matrix Functional Theory (1-RDMFT) has recently been developed to describe strongly correlated systems at mean-field computational cost. This approach…
The rapid advancements in machine learning techniques have led to significant achievements in various real-world robotic tasks. These tasks heavily rely on fast and energy-efficient inference of deep neural network (DNN) models when…
In this paper, we introduce an efficient, linear algebra-based method for optimizing supercell selection to determine Heisenberg exchange parameters from DFT calculations. A widely used approach for deriving these parameters involves…
The parallel algorithm for loading large sparse matrices from files into distributed memories of high performance computing (HPC) systems is presented. This algorithm was designed specially for matrices stored in files in the space-effcient…
We introduce a mixed density fitting scheme that uses both a Gaussian and a plane-wave fitting basis to accurately evaluate electron repulsion integrals in crystalline systems. We use this scheme to enable efficient all-electron Gaussian…