Pages that link to "Item:Q536939"

The following pages link to \texttt{NWChem}: a comprehensive and scalable open-source solution for large scale molecular simulations (Q536939):

Displaying 34 items.

• NWChem (Q18261) (← links)
• Statistical contact model for confined molecules (Q321356) (← links)
• Finite-temperature orbital-free DFT molecular dynamics: coupling profess and quantum espresso (Q525743) (← links)
• CPMC-lab: a Matlab package for constrained path Monte Carlo calculations (Q525748) (← links)
• Gaussian basis implementation of the charge patching method (Q725444) (← links)
• Grid-based electronic structure calculations: the tensor decomposition approach (Q729516) (← 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)
• Efficient block preconditioned eigensolvers for linear response time-dependent density functional theory (Q2100562) (← 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)
• DFT-FE - a massively parallel adaptive finite-element code for large-scale density functional theory calculations (Q2698744) (← links)
• KSSOLV 2.0: an efficient Matlab toolbox for solving the Kohn-Sham equations with plane-wave basis set (Q2700744) (← links)
• Quest for a universal density functional: the accuracy of density functionals across a broad spectrum of databases in chemistry and physics (Q2955608) (← links)
• Excited states properties of organic molecules: from density functional theory to the <i>GW</i> and Bethe–Salpeter Green's function formalisms (Q2955622) (← links)
• Exascale applications: skin in the game (Q4993507) (← links)
• CONUNDrum: a program for orbital-free density functional theory calculations (Q6040070) (← links)
• The dynamic parallel distribution algorithm for hybrid density-functional calculations in HONPAS package (Q6040761) (← links)
• GPU acceleration of all-electron electronic structure theory using localized numeric atom-centered basis functions (Q6040775) (← links)
• NIC-CAGE: an open-source software package for predicting optimal control fields in photo-excited chemical systems (Q6040996) (← links)
• DFT-FE 1.0: a massively parallel hybrid CPU-GPU density functional theory code using finite-element discretization (Q6043077) (← links)
• GFCCLib: scalable and efficient coupled-cluster Green's function library for accurately tackling many-body electronic structure problems (Q6098374) (← links)
• On the spectra of directed graphs consisting of linearly connected hexagons (Q6139477) (← links)
• Massively parallel sparse matrix function calculations with NTPoly (Q6155393) (← links)
• ELSI: a unified software interface for Kohn-Sham electronic structure solvers (Q6155743) (← links)