QMMMW: A wrapper for QM/MM simulations with QUANTUM ESPRESSO and LAMMPS

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Related publications (32)

Factorized structure of the long-range two-electron integrals tensor and its application in quantum chemistry

We introduce two new approximation methods for the numerical evaluation of the long-range component of the range-separated Coulomb potential and the approximation of the resulting high dimensional Two-Electron Integrals tensor (TEI) with long-range interac ...

Academic Press Inc Elsevier Science2023

Nanomechanical Modeling of the Bending Response of Silicon Nanowires

Yusuf Leblebici, Zuhal Tasdemir, Mohammad Nasr Esfahani, Mustafa Yilmaz

Understanding the mechanical behavior of silicon nanowiresis essentialfor the implementation of advanced nanoscale devices. Although bendingtests are predominantly used for this purpose, their findings shouldbe properly interpreted through modeling. Variou ...

AMER CHEMICAL SOC2023

Reliable Microsecond-Scale Distributed Computing

Athanasios Xygkis

The landscape of computing is changing, thanks to the advent of modern networking equipment that allows machines to exchange information in as little as one microsecond. Such advancement has enabled microsecond-scale distributed computing, where entire dis ...

EPFL2023

Compilation and Design Space Exploration of Dataflow Programs for Heterogeneous CPU-GPU Platforms

Aurélien François Gilbert Bloch

Today's continued increase in demand for processing power, despite the slowdown of Moore's law, has led to an increase in processor count, which has resulted in energy consumption and distribution problems. To address this, there is a growing trend toward ...

EPFL2023

Inferring free-energy barriers and kinetic rates from molecular dynamics via underdamped Langevin models

Sara Bonella, Fabio Pietrucci, David Daniel Girardier

Rare events include many of the most interesting transformation processes in condensed matter, from phase transitions to biomolecular conformational changes to chemical reactions. Access to the corresponding mechanisms, free-energy landscapes and kinetic r ...

Aip Publishing2023

A hybrid Selective Laser Sintering based process for the additive manufacturing of architectured composites

Erwan Philippe Guenier

Additive Manufacturing also commonly referred as 3D printing has been given a lot of interest lately. Market is growing exponentially and the aim for obtaining more complex and ready-to use parts is emerging. All the 3D printing processes consist in buildi ...

EPFL2023

Universal machine learning for the response of atomistic systems to external fields

Yaolong Zhang

Machine learned interatomic interaction potentials have enabled efficient and accurate molecular simulations of closed systems. However, external fields, which can greatly change the chemical structure and/or reactivity, have been seldom included in curren ...

Nature Portfolio2023

Atomic-level structure determination of amorphous molecular solids by NMR

David Lyndon Emsley, Arthur César Pinon, Pinelopi Moutzouri, Manuel Cordova

Structure determination of amorphous materials remains challenging, owing to the disorder inherent to these materials. Nuclear magnetic resonance (NMR) powder crystallography is a powerful method to determine the structure of molecular solids, but disorder ...

Nature Portfolio2023

Predicting Ion Diffusion from the Shape of Potential Energy Landscapes

Berend Smit, Senja Dominique Barthel, Amber Kashan Mace

We present an efficient method to compute diffusion coefficients of multiparticle systems with strong interactions directly from the geometry and topology of the potential energy field of the migrating particles. The approach is tested on Li-ion diffusion ...

Amer Chemical Soc2023

Machine-learned interatomic potentials: Recent developments and prospective applications

William Curtin

High-throughput generation of large and consistent ab initio data combined with advanced machine-learning techniques are enabling the creation of interatomic potentials of near ab initio quality. This capability has the potential of dramatically impacting ...

Springer Heidelberg2023

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