DMol3

DMol³ is a commercial (and academic) software package which uses density functional theory with a numerical radial function^[1] basis set to calculate the electronic properties of molecules, clusters, surfaces and crystalline solid materials ^[2] from first principles. DMol³ can either use gas phase boundary conditions or 3D periodic boundary conditions for solids or simulations of lower-dimensional periodicity. It has also pioneered the use of the conductor-like screening model COSMO Solvation Model^[3] for quantum simulations of solvated molecules and recently of wetted surfaces. DMol³ permits geometry optimisation and saddle point search with and without geometry constraints, as well as calculation of a variety of derived properties of the electronic configuration. DMol³ development started in the early eighties with B. Delley then associated with A.J. Freeman and D.E. Ellis at Northwestern University.^[4] In 1989 DMol³ appeared as DMol, the first commercial density functional package for industrial use by Biosym Technologies now Accelrys. Delley's 1990 publication was cited more than 3000 times.^[5]

See also

• Quantum chemistry computer programs

External links

• DMol3 datasheet
• developers page
• Materials Studio

References

1. B. Delley (1990). "An All-Electron Numerical Method for Solving the Local Density Functional for Polyatomic Molecules". J. Chem. Phys. 92 (1): 508–517. Bibcode:1990JChPh..92..508D. doi:10.1063/1.458452.
2. B. Delley (2000). "From molecules to solids with the DMol3 approach". J. Chem. Phys. 113 (18): 7756–7764. Bibcode:2000JChPh.113.7756D. doi:10.1063/1.1316015.
3. J. Andzelm C. Kölmel A. Klamt (1995). "Incorporation of solvent effects into density-functional calculations of molecular energies and geometries". J. Chem. Phys. 103 (21): 9312–9320. Bibcode:1995JChPh.103.9312A. doi:10.1063/1.469990.
4. B. Delley D. Ellis A. Freeman E. Baerends D. Post (1983). "Binding Energy and Electronic Structure of Small Copper Particles". Phys. Rev. B. 27 (4): 2132–2144. Bibcode:1983PhRvB..27.2132D. doi:10.1103/PhysRevB.27.2132. hdl:1871/10013.
5. "Citations for An all-electron numerical method for solving the local density functional for polyatomic molecules".