Reproducibility in density functional theory calculations of solids
Copyright policy )Reproducibility in density functional theory calculations of solids
A comparison of DFT methods Density functional theory (DFT) is now routinely used for simulating material properties. Many software packages are available, which makes it challenging to know which are the best to use for a specific calculation. Lejaeghere et al. compared the calculated values for the equation of states for 71 elemental crystals from 15 different widely used DFT codes employing 40 different potentials (see the Perspective by Skylaris). Although there were variations in the calculated values, most recent codes and methods converged toward a single value, with errors comparable to those of experiment. Science , this issue p. 10.1126/science.aad3000 ; see also p. 1394
- Grenoble Alpes University France
- University College London United Kingdom
- University of Basel Switzerland
- Harvard University United States
- University of Cambridge United Kingdom
103015 Kondensierte Materie, REGULAR APPROXIMATIONS, DFT; first principles; delta test, Materialkemi, generalized-gradient approximation; augmented-wave method; regular approximations; pseudopotentials; silicon; state; 1st-principles; crystals; science; energy, DFT, 1st-Principles, [PHYS] Physics [physics], ENERGY, Materials Chemistry, Pseudopotentials, [PHYS]Physics [physics], validation, Multidisciplinary, 000, SCIENCE, Condensed Matter Physics, STATE, 103036 Theoretical physics, Generalized-Gradient Approximation, 103025 Quantum mechanics, Den kondenserade materiens fysik, 103025 Quantenmechanik, Theory of Condensed Matter, Augmented-Wave Method, 530, AUGMENTED-WAVE METHOD, 46 Information and Computing Sciences, 103015 Condensed matter, 4601 Applied Computing, SILICON, 103009 Solid state physics, GENERALIZED-GRADIENT APPROXIMATION, 103009 Festkörperphysik, 1ST-PRINCIPLES, ta114, PSEUDOPOTENTIALS, 103036 Theoretische Physik, 500, 541, CRYSTALS, Physics and Astronomy, numerical simulation
103015 Kondensierte Materie, REGULAR APPROXIMATIONS, DFT; first principles; delta test, Materialkemi, generalized-gradient approximation; augmented-wave method; regular approximations; pseudopotentials; silicon; state; 1st-principles; crystals; science; energy, DFT, 1st-Principles, [PHYS] Physics [physics], ENERGY, Materials Chemistry, Pseudopotentials, [PHYS]Physics [physics], validation, Multidisciplinary, 000, SCIENCE, Condensed Matter Physics, STATE, 103036 Theoretical physics, Generalized-Gradient Approximation, 103025 Quantum mechanics, Den kondenserade materiens fysik, 103025 Quantenmechanik, Theory of Condensed Matter, Augmented-Wave Method, 530, AUGMENTED-WAVE METHOD, 46 Information and Computing Sciences, 103015 Condensed matter, 4601 Applied Computing, SILICON, 103009 Solid state physics, GENERALIZED-GRADIENT APPROXIMATION, 103009 Festkörperphysik, 1ST-PRINCIPLES, ta114, PSEUDOPOTENTIALS, 103036 Theoretische Physik, 500, 541, CRYSTALS, Physics and Astronomy, numerical simulation
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