The following pages link to NWChem (Q18261):
Displaying 43 items.
- Statistical contact model for confined molecules (Q321356) (← links)
- CPMC-lab: a Matlab package for constrained path Monte Carlo calculations (Q525748) (← links)
- An analysis for the DIIS acceleration method used in quantum chemistry calculations (Q652719) (← links)
- Binary SCF: GAMESS improvements for energy evaluation based on SCF methods (Q709917) (← links)
- Coupled cluster algorithms for networks of shared memory parallel processors (Q710043) (← links)
- Gaussian basis implementation of the charge patching method (Q725444) (← links)
- Grid-based electronic structure calculations: the tensor decomposition approach (Q729516) (← links)
- An single program multiple data strategy for calculation of anharmonic vibrations (Q882565) (← links)
- NWChem: Exploiting parallelism in molecular simulations (Q1578184) (← links)
- SYVA: a program to analyze symmetry of molecules based on vector algebra (Q1739613) (← links)
- Compressed sparse tensor based quadrature for vibrational quantum mechanics integrals (Q1985519) (← links)
- Comparison of densities obtained with competing density functional molecular codes (Q2033087) (← links)
- Second-order saddle dynamics in isomerization reaction (Q2058460) (← links)
- Symmetry breaking and the generation of spin ordered magnetic states in density functional theory due to Dirac exchange for a hydrogen molecule (Q2083228) (← links)
- On accelerating a multilevel correction adaptive finite element method for Kohn-Sham equation (Q2099726) (← links)
- Treecode-accelerated Green iteration for Kohn-Sham density functional theory (Q2124890) (← links)
- Fast bilinear algorithms for symmetric tensor contractions (Q2246165) (← links)
- Sparse low rank approximation of potential energy surfaces with applications in estimation of anharmonic zero point energies and frequencies (Q2322234) (← links)
- Finite element Hartree-Fock calculations in three dimensions for atoms and small molecules (Q2517418) (← links)
- First-principles research of interaction between 3d-transition metal ions and a graphene divacancy on the supercomputer base (Q2656416) (← links)
- Efficient parallel strategy for molecular plasmonics -- a numerical tool for integrating Maxwell-Schrödinger equations in three dimensions (Q2681148) (← links)
- CDFTPY: a python package for performing classical density functional theory calculations for molecular liquids (Q2695595) (← links)
- KSSOLV 2.0: an efficient Matlab toolbox for solving the Kohn-Sham equations with plane-wave basis set (Q2700744) (← links)
- ScaLAPACK's MRRR algorithm (Q2989080) (← links)
- Detecting Localization in an Invariant Subspace (Q3116500) (← links)
- Solvers for $\mathcal{O} (N)$ Electronic Structure in the Strong Scaling Limit (Q3464425) (← links)
- On Metastable Conformational Analysis of Nonequilibrium Biomolecular Time Series (Q3567053) (← links)
- Benefits of IEEE‐754 Features in Modern Symmetric Tridiagonal Eigensolvers (Q3593024) (← links)
- Performance and Accuracy of LAPACK's Symmetric Tridiagonal Eigensolvers (Q3630382) (← links)
- (Q4420552) (← links)
- A User-Oriented Set of Quantum Chemical Benchmarks (Q4429566) (← links)
- (Q4576443) (← links)
- Design of a High-Performance GEMM-like Tensor–Tensor Multiplication (Q4581393) (← links)
- Promise and challenge of high-performance computing, with examples from molecular modelling (Q4661610) (← links)
- (Q4966172) (← links)
- Supporting Mixed-domain Mixed-precision Matrix Multiplication within the BLIS Framework (Q5025229) (← links)
- A Flexible Framework for Multidimensional DFTs (Q5131983) (← links)
- Numerical methods for Kohn–Sham density functional theory (Q5230523) (← links)
- Parallel-In-Time Magnus Integrators (Q5238766) (← links)
- Exascale Scientific Applications (Q5372064) (← links)
- (Q5482389) (← links)
- An Orthogonalization-Free Parallelizable Framework for All-Electron Calculations in Density Functional Theory (Q5864689) (← links)
- New integral transforms for molecular properties and application to a massively parallel GIAO-SCF implementation (Q5932759) (← links)
