Software: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
References
- ↑ B. Delley (1990). "An All-Electron Numerical Method for Solving the Local Density Functional for Polyatomic Molecules". J. Chem. Phys. 92 (1): 508–517. doi:10.1063/1.458452. Bibcode: 1990JChPh..92..508D.
- ↑ B. Delley (2000). "From molecules to solids with the DMol3 approach". J. Chem. Phys. 113 (18): 7756–7764. doi:10.1063/1.1316015. Bibcode: 2000JChPh.113.7756D.
- ↑ 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. doi:10.1063/1.469990. Bibcode: 1995JChPh.103.9312A.
- ↑ 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. doi:10.1103/PhysRevB.27.2132. Bibcode: 1983PhRvB..27.2132D. https://research.vu.nl/en/publications/60b0e295-e20b-4043-a6c3-ad6ad132ce65.
- ↑ "Citations for An all-electron numerical method for solving the local density functional for polyatomic molecules". https://www.scopus.com/results/citedbyresults.url?sort=plf-f&cite=2-s2.0-34447260582&src=s&imp=t&sid=CD3FAC6E1A034B96BA14631ABE79B32C.y7ESLndDIsN8cE7qwvy6w%3a240&sot=cite&sdt=a&sl=0&origin=inward.
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