| # | Title | Journal | Year | Citations |
|---|
| 1 | GROMACS: A message-passing parallel molecular dynamics implementation | Computer Physics Communications | 1995 | 8,250 |
| 2 | NWChem: A comprehensive and scalable open-source solution for large scale molecular simulations | Computer Physics Communications | 2010 | 4,740 |
| 3 | Quickstep: Fast and accurate density functional calculations using a mixed Gaussian and plane waves approach | Computer Physics Communications | 2005 | 4,200 |
| 4 | BoltzTraP. A code for calculating band-structure dependent quantities | Computer Physics Communications | 2006 | 4,184 |
| 5 | A brief introduction to PYTHIA 8.1 | Computer Physics Communications | 2008 | 3,740 |
| 6 | An introduction to PYTHIA 8.2 | Computer Physics Communications | 2015 | 3,174 |
| 7 | LAMMPS - a flexible simulation tool for particle-based materials modeling at the atomic, meso, and continuum scales | Computer Physics Communications | 2022 | 3,106 |
| 8 | Full-potential, linearized augmented plane wave programs for crystalline systems | Computer Physics Communications | 1990 | 3,005 |
| 9 | wannier90: A tool for obtaining maximally-localised Wannier functions | Computer Physics Communications | 2008 | 2,947 |
| 10 | AMBER, a package of computer programs for applying molecular mechanics, normal mode analysis, molecular dynamics and free energy calculations to simulate the structural and energetic properties of molecules | Computer Physics Communications | 1995 | 2,839 |
| 11 | CONTIN: A general purpose constrained regularization program for inverting noisy linear algebraic and integral equations | Computer Physics Communications | 1982 | 2,557 |
| 12 | A constrained regularization method for inverting data represented by linear algebraic or integral equations | Computer Physics Communications | 1982 | 2,532 |
| 13 | Minuit - a system for function minimization and analysis of the parameter errors and correlations | Computer Physics Communications | 1975 | 2,478 |
| 14 | PLUMED 2: New feathers for an old bird | Computer Physics Communications | 2014 | 2,454 |
| 15 | VASPKIT: A user-friendly interface facilitating high-throughput computing and analysis using VASP code | Computer Physics Communications | 2021 | 2,308 |
| 16 | ABINIT: First-principles approach to material and nanosystem properties | Computer Physics Communications | 2009 | 2,297 |
| 17 | High-energy-physics event generation with PYTHIA 5.7 and JETSET 7.4 | Computer Physics Communications | 1994 | 2,254 |
| 18 | Meep: A flexible free-software package for electromagnetic simulations by the FDTD method | Computer Physics Communications | 2010 | 2,195 |
| 19 | Ab initio molecular simulations with numeric atom-centered orbitals | Computer Physics Communications | 2009 | 2,170 |
| 20 | Variance based sensitivity analysis of model output. Design and estimator for the total sensitivity index | Computer Physics Communications | 2010 | 2,138 |
| 21 | CALYPSO: A method for crystal structure prediction | Computer Physics Communications | 2012 | 2,085 |
| 22 | High-energy-physics event generation with Pythia 6.1 | Computer Physics Communications | 2001 | 1,932 |
| 23 | ShengBTE: A solver of the Boltzmann transport equation for phonons | Computer Physics Communications | 2014 | 1,931 |
| 24 | FeynRules 2.0 — A complete toolbox for tree-level phenomenology | Computer Physics Communications | 2014 | 1,777 |
| 25 | An atomic multiconfigurational Dirac-Fock package | Computer Physics Communications | 1980 | 1,713 |
| 26 | GIBBS: isothermal-isobaric thermodynamics of solids from energy curves using a quasi-harmonic Debye model | Computer Physics Communications | 2004 | 1,598 |
| 27 | Electronic structure calculations of solids using the WIEN2k package for material sciences | Computer Physics Communications | 2002 | 1,582 |
| 28 | An updated version of wannier90: A tool for obtaining maximally-localised Wannier functions | Computer Physics Communications | 2014 | 1,561 |
| 29 | WannierTools: An open-source software package for novel topological materials | Computer Physics Communications | 2018 | 1,557 |
| 30 | Automated one-loop calculations in four and D dimensions | Computer Physics Communications | 1999 | 1,522 |
| 31 | A multiconfiguration relativistic DIRAC-FOCK program | Computer Physics Communications | 1975 | 1,506 |
| 32 | The calculation of the potential of mean force using computer simulations | Computer Physics Communications | 1995 | 1,496 |
| 33 | Generating Feynman diagrams and amplitudes with FeynArts 3 | Computer Physics Communications | 2001 | 1,468 |
| 34 | Making best use of model evaluations to compute sensitivity indices | Computer Physics Communications | 2002 | 1,466 |
| 35 | PLUMED: A portable plugin for free-energy calculations with molecular dynamics | Computer Physics Communications | 2009 | 1,448 |
| 36 | GRASP: A general-purpose relativistic atomic structure program | Computer Physics Communications | 1989 | 1,389 |
| 37 | QuTiP 2: A Python framework for the dynamics of open quantum systems | Computer Physics Communications | 2013 | 1,384 |
| 38 | Ab initio pseudopotentials for electronic structure calculations of poly-atomic systems using density-functional theory | Computer Physics Communications | 1999 | 1,313 |
| 39 | Linear optical properties of solids within the full-potential linearized augmented planewave method | Computer Physics Communications | 2006 | 1,215 |
| 40 | HERWIG 5.1 - a Monte Carlo event generator for simulating hadron emission reactions with interfering gluons | Computer Physics Communications | 1992 | 1,160 |
| 41 | QuTiP: An open-source Python framework for the dynamics of open quantum systems | Computer Physics Communications | 2012 | 1,143 |
| 42 | HDECAY: a program for Higgs boson decays in the Standard Model and its supersymmetric extension | Computer Physics Communications | 1998 | 1,087 |
| 43 | The Lund Monte Carlo for jet fragmentation and e+ e- physics - jetset version 6.3 - an update | Computer Physics Communications | 1987 | 1,078 |
| 44 | New developments in evolutionary structure prediction algorithm USPEX | Computer Physics Communications | 2013 | 1,031 |
| 45 | Atomsk: A tool for manipulating and converting atomic data files | Computer Physics Communications | 2015 | 1,021 |
| 46 | CIV3 — A general program to calculate configuration interaction wave functions and electric-dipole oscillator strengths | Computer Physics Communications | 1975 | 1,013 |
| 47 | Program system for analysing positron lifetime spectra and angular correlation curves | Computer Physics Communications | 1981 | 1,004 |
| 48 | The PseudoDojo: Training and grading a 85 element optimized norm-conserving pseudopotential table | Computer Physics Communications | 2018 | 1,001 |
| 49 | Feyn Calc - Computer-algebraic calculation of Feynman amplitudes | Computer Physics Communications | 1991 | 996 |
| 50 | The Lund Monte Carlo for jet fragmentation and e+e- physics - jetset version 6.2 | Computer Physics Communications | 1986 | 981 |
