NWChem

swMATH6127MaRDI QIDQ18261FDOQ18261

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Described by source

• High performance computational chemistry: An overview of NWChem a distributed parallel application
• \texttt{NWChem}: a comprehensive and scalable open-source solution for large scale molecular simulations

Cited In (43)

• Detecting Localization in an Invariant Subspace
• Title not available (Why is that?)
• Sparse low rank approximation of potential energy surfaces with applications in estimation of anharmonic zero point energies and frequencies
• Compressed sparse tensor based quadrature for vibrational quantum mechanics integrals
• On accelerating a multilevel correction adaptive finite element method for Kohn-Sham equation
• A User-Oriented Set of Quantum Chemical Benchmarks
• Numerical methods for Kohn–Sham density functional theory
• Finite element Hartree-Fock calculations in three dimensions for atoms and small molecules
• Title not available (Why is that?)
• Title not available (Why is that?)
• Binary SCF: GAMESS improvements for energy evaluation based on SCF methods
• Coupled cluster algorithms for networks of shared memory parallel processors
• Grid-based electronic structure calculations: the tensor decomposition approach
• Treecode-accelerated Green iteration for Kohn-Sham density functional theory
• Comparison of densities obtained with competing density functional molecular codes
• An Orthogonalization-Free Parallelizable Framework for All-Electron Calculations in Density Functional Theory
• NWChem: Exploiting parallelism in molecular simulations
• Gaussian basis implementation of the charge patching method
• Fast bilinear algorithms for symmetric tensor contractions
• Promise and challenge of high-performance computing, with examples from molecular modelling
• Efficient parallel strategy for molecular plasmonics -- a numerical tool for integrating Maxwell-Schrödinger equations in three dimensions
• An single program multiple data strategy for calculation of anharmonic vibrations
• First-principles research of interaction between 3d-transition metal ions and a graphene divacancy on the supercomputer base
• Statistical contact model for confined molecules
• Supporting Mixed-domain Mixed-precision Matrix Multiplication within the BLIS Framework
• A Flexible Framework for Multidimensional DFTs
• New integral transforms for molecular properties and application to a massively parallel GIAO-SCF implementation
• ScaLAPACK's MRRR algorithm
• Exascale Scientific Applications
• Second-order saddle dynamics in isomerization reaction
• Symmetry breaking and the generation of spin ordered magnetic states in density functional theory due to Dirac exchange for a hydrogen molecule
• Benefits of IEEE‐754 Features in Modern Symmetric Tridiagonal Eigensolvers
• Design of a High-Performance GEMM-like Tensor–Tensor Multiplication
• Parallel-In-Time Magnus Integrators
• KSSOLV 2.0: an efficient Matlab toolbox for solving the Kohn-Sham equations with plane-wave basis set
• On Metastable Conformational Analysis of Nonequilibrium Biomolecular Time Series
• An analysis for the DIIS acceleration method used in quantum chemistry calculations
• Performance and Accuracy of LAPACK's Symmetric Tridiagonal Eigensolvers
• SYVA: a program to analyze symmetry of molecules based on vector algebra
• Title not available (Why is that?)
• CDFTPY: a python package for performing classical density functional theory calculations for molecular liquids
• Solvers for $\mathcal{O} (N)$ Electronic Structure in the Strong Scaling Limit
• CPMC-lab: a Matlab package for constrained path Monte Carlo calculations

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