نتایج جستجو برای: quantum espresso
تعداد نتایج: 296639 فیلتر نتایج به سال:
Quantum EXPRESSO is an integrated suite of open-source computer codes for quantum simulations of materials using state-of-the-art electronic-structure techniques, based on density-functional theory, density-functional perturbation theory, and many-body perturbation theory, within the plane-wave pseudopotential and projector-augmented-wave approaches. Quantum EXPRESSO owes its popularity to the ...
This paper introduces a new method for two-level logic minimization. Unlike previous approaches, the new method uses a SAT solver as an underlying engine. While the overall minimization strategy of the new method is based on the operators as defined in ESPRESSO-II, our SAT-based implementation is significantly different. The new minimizer SAT-ESPRESSO was found to perform 5–20 times faster than...
We present QMMMW, a new program aimed at performing Quantum Mechanics/Molecular Mechanics (QM/MM) molecular dynamics. The package operates as a wrapper that patches PWscf code included in theQuantumESPRESSO distribution and LAMMPSMolecular Dynamics Simulator. It is designed with a paradigm based on three guidelines: (i) minimal amount of modifications on the parent codes, (ii) flexibility and c...
In this paper we will present part of the work carried out by CINECA in the framework of the PRACE-2IP project aimed to study the effect on performance due to the implementation of a 2D Domain Decomposition algorithm in DFT codes that use standard 1D (or slab) Parallel Domain Decomposition. The performance of this new algorithm are tested on two example applications: Quantum Espresso, a popular...
Part-whole relation, ormeronymy plays an important role in many domains. Among approaches to addressing the part-whole relation extraction task, the Espresso bootstrapping algorithm has proved to be effective by significantly improving recall while keeping high precision. In this paper, we first investigate the effect of using fine-grained subtypes and careful seed selection step on the perform...
We describe a new program package that is designed to perform numerical Molecular Dynamics (MD) and Monte Carlo (MC) simulations for a broad class of soft matter systems in a parallel computing environment. Our main concept in developing ESPResSo was to provide a user friendly and fast simulation tool which serves at the same time as a research platform capable of rapidly incorporating the late...
There are many applications scenarios for which the computational performance and memory footprint of the prediction phase of Deep Neural Networks (DNNs) needs to be optimized. Binary Neural Networks (BDNNs) have been shown to be an effective way of achieving this objective. In this paper, we show how Convolutional Neural Networks (CNNs) can be implemented using binary representations. Espresso...
There are many applications scenarios for which the computational performance and memory footprint of the prediction phase of Deep Neural Networks (DNNs) need to be optimized. Binary Deep Neural Networks (BDNNs) have been shown to be an effective way of achieving this objective. In this paper, we show how Convolutional Neural Networks (CNNs) can be implemented using binary representations. Espr...
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