NWChem
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Cited in
(only showing first 100 items - show all)- CDFTPY
- Lehmann.jl
- GAMESS
- NWChem: Exploiting parallelism in molecular simulations
- ONETEP
- BSPlib
- ARMCI
- SYVA: a program to analyze symmetry of molecules based on vector algebra
- HANSO
- ABINIT
- GAUSSIAN
- Quantum Espresso
- TURBOMOLE
- Libxc
- MADNESS
- MacMolPlt
- Global Arrays
- Compressed sparse tensor based quadrature for vibrational quantum mechanics integrals
- GAMESS-UK
- POLYRATE
- Comparison of densities obtained with competing density functional molecular codes
- OCTOPUS
- 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
- Dftatom
- MIKA
- On accelerating a multilevel correction adaptive finite element method for Kohn-Sham equation
- Treecode-accelerated Green iteration for Kohn-Sham density functional theory
- P_Anhar
- BigDFT
- Fast bilinear algorithms for symmetric tensor contractions
- Sparse low rank approximation of potential energy surfaces with applications in estimation of anharmonic zero point energies and frequencies
- Algorithm 880
- FreeON
- STEGR
- QMCPACK
- OpenUH
- Finite element Hartree-Fock calculations in three dimensions for atoms and small molecules
- Nanos++
- TASCEL
- spammpack
- CU2CL
- First-principles research of interaction between 3d-transition metal ions and a graphene divacancy on the supercomputer base
- Efficient parallel strategy for molecular plasmonics -- a numerical tool for integrating Maxwell-Schrödinger equations in three dimensions
- CDFTPY: a python package for performing classical density functional theory calculations for molecular liquids
- KSSOLV 2.0: an efficient Matlab toolbox for solving the Kohn-Sham equations with plane-wave basis set
- CP2K
- pyFFTW
- ScaLAPACK's MRRR algorithm
- RESCU
- CASTEP
- Qbox
- ELPA
- PySCF
- Detecting localization in an invariant subspace
- HPTT
- CPMC-Lab
- Statistical contact model for confined molecules
- MOLDEN
- GPAW
- ChaNGa
- exciting
- Solvers for \(\mathcal{O}(N)\) electronic structure in the strong scaling limit
- On metastable conformational analysis of nonequilibrium biomolecular time series
- Benefits of IEEE‐754 Features in Modern Symmetric Tridiagonal Eigensolvers
- Performance and Accuracy of LAPACK's Symmetric Tridiagonal Eigensolvers
- CTF
- KKRnano
- S3D Legion
- Quickstep
- SYVA
- SYMAPPS
- SYMMOL
- scientific article; zbMATH DE number 1966235 (Why is no real title available?)
- A User-Oriented Set of Quantum Chemical Benchmarks
- PyCDFT
- DFT-FE
- scientific article; zbMATH DE number 6902734 (Why is no real title available?)
- Design of a high-performance GEMM-like tensor-tensor multiplication
- Promise and challenge of high-performance computing, with examples from molecular modelling
- HONPAS
- scientific article; zbMATH DE number 7324751 (Why is no real title available?)
- Supporting Mixed-domain Mixed-precision Matrix Multiplication within the BLIS Framework
- A flexible framework for multidimensional DFTs
- Numerical methods for Kohn–Sham density functional theory
- Parallel-in-Time Magnus integrators
- CPMC-lab: a Matlab package for constrained path Monte Carlo calculations
- Exascale Scientific Applications
- Parallel programming models applicable to cluster computing and beyond
- An Orthogonalization-Free Parallelizable Framework for All-Electron Calculations in Density Functional Theory
- New integral transforms for molecular properties and application to a massively parallel GIAO-SCF implementation
- SALMON
- DGDFT
- Q-Chem
- An analysis for the DIIS acceleration method used in quantum chemistry calculations
- Binary SCF: GAMESS improvements for energy evaluation based on SCF methods
- Coupled cluster algorithms for networks of shared memory parallel processors
- Gaussian basis implementation of the charge patching method
- Grid-based electronic structure calculations: the tensor decomposition approach
- An single program multiple data strategy for calculation of anharmonic vibrations
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