Skip to search formSkip to main contentSkip to account menu

NWChem

NWChem is an ab initio computational chemistry software package which also includes quantum chemical and molecular dynamics functionality.It was… 
Wikipedia (opens in a new tab)

Related topics

Related topics

30 relations
Ab initio quantum chemistry methodsAbaloneAscalaph DesignerComputational chemistry

Papers overview

Semantic Scholar uses AI to extract papers important to this topic.
2018
2018
Fast Approximate Evaluation of Parallel Overhead from a Minimal Set of Measured Execution Times
Porting scientific key algorithms to HPC architectures requires a thorough understanding of the subtle balance between gain in… 
2016
2016
PGAS Communication Runtime for Extreme Large Data Computation
For partitioned global address space (PGAS) runtimes, supporting out-of-core data computation is an important issue. Some… 
2014
2014
CAST: Contraction Algorithm for Symmetric Tensors
Tensor contractions represent the most compute- intensive core kernels in ab initio computational quantum chemistry and nuclear… 
2014
2014
Finite element Hartree-Fock calculations in three dimensions for atoms and small molecules
2013
2013
Performance metrics and auditing framework using application kernels for high‐performance computer systems
This paper describes XSEDE Metrics on Demand, a comprehensive auditing framework for use by high‐performance computing centers… 
2012
2012
Load Balancing of Dynamical Nucleation Theory Monte Carlo Simulations through Resource Sharing Barriers
The dynamical nucleation theory Monte Carlo (DNTMC) application from the NW Chem computational chemistry suite utilizes a Markov… 
2011
2011
A Redundant Communication Approach to Scalable Fault Tolerance in PGAS Programming Models
Recent trends in high-performance computing point toward increasingly large machines with millions of processing, storage, and… 
2011
2011
Designing energy efficient communication runtime systems: a view from PGAS models
As the march to the exascale computing gains momentum, energy consumption of supercomputers has emerged to be the critical… 
2003
2003
The Extensible Computational Chemistry Environment: A Problem Solving Environment for High Performance Theoretical Chemistry
The Extensible Computational Chemistry Environment (Ecce) is a suite of distributed applications that are integrated as a… 
2003
2003
Density functional and ab initio study of the tautomeric forms of 3-acetyl tetronic and 3-acetyl tetramic acids
By clicking accept or continuing to use the site, you agree to the terms outlined in our Privacy Policy (opens in a new tab), Terms of Service (opens in a new tab), and Dataset License (opens in a new tab)