
PyCDFT
 Referenced in 1 article
[sw33370]
 PyCDFT: A Python package for constrained density functional theory. We present PyCDFT, a Python package ... compute diabatic states using constrained density functional theory (CDFT). PyCDFT provides an objectoriented, customizable...

Tonto
 Referenced in 1 article
[sw39216]
 wavefunctions” by constraining a single determinant HartreeFock (HF) or density functional theory (DFT) wavefunctions...

ANSYS
 Referenced in 685 articles
[sw00044]
 ANSYS offers a comprehensive software suite that spans...

ATLAS
 Referenced in 198 articles
[sw00056]
 This paper describes the Automatically Tuned Linear Algebra...

BARON
 Referenced in 339 articles
[sw00066]
 BARON is a computational system for solving nonconvex...

CGAL
 Referenced in 381 articles
[sw00118]
 The goal of the CGAL Open Source Project...

CSDP
 Referenced in 202 articles
[sw00169]
 CSDP, A C Library for Semidefinite Programming. This...

DEA
 Referenced in 245 articles
[sw00194]
 Data Envelopment Analysis (DEA) is becoming an increasingly...

GAUSS
 Referenced in 119 articles
[sw00322]
 The GAUSS Mathematical and Statistical System is a...

Gmsh
 Referenced in 690 articles
[sw00366]
 Gmsh is a 3D finite element grid generator...

hypre
 Referenced in 300 articles
[sw00426]
 hypre is a software library for the solution...

LAPACK
 Referenced in 1677 articles
[sw00503]
 LAPACK is written in Fortran 90 and provides...

LSQR
 Referenced in 385 articles
[sw00530]
 Algorithm 583: LSQR: Sparse Linear Equations and Least...

Maple
 Referenced in 5296 articles
[sw00545]
 The result of over 30 years of cutting...

Mathematica
 Referenced in 6235 articles
[sw00554]
 Almost any workflow involves computing results, and that...

Matlab
 Referenced in 13100 articles
[sw00558]
 MATLAB® is a highlevel language and interactive...

Octave
 Referenced in 304 articles
[sw00646]
 GNU Octave is a highlevel language, primarily...

PARAMESH
 Referenced in 104 articles
[sw00677]
 PARAMESH: A parallel adaptive mesh refinement community toolkit...

PARDISO
 Referenced in 283 articles
[sw00679]
 The package PARDISO is a threadsafe, high...