Misplaced Pages

DMol is a commercial (and academic) software package which uses density functional theory with a numerical radial function basis set to calculate the electronic properties of molecules, clusters, surfaces and crystalline solid materials from first principles. DMol 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 for quantum simulations of solvated molecules and recently of wetted surfaces. DMol 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. DMol development started in the early eighties with B. Delley then associated with A.J. Freeman and D.E. Ellis at Northwestern University. In 1989 DMol 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.

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".

This quantum chemistry-related article is a stub. You can help Misplaced Pages by expanding it.

• v
• t
• e

• Computational chemistry software
• Density functional theory software
• Physics software
• Quantum chemistry stubs