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year-1994

Publications during 1994

Article Reference Ab Initio Molecular Dynamics with Excited Electrons
A method to do ab initio molecular dynamics suitable for metallic and electronically hot systems is described. It is based on a density functional which is costationary with the finite-temperature functional of Mermin, with state being included with possibly fractional occupation numbers. Optimization with respect to density only, rather than states and occupation numbers, is necessary. As an illustration, the method is used to calculate structure and dynamics in dense hot hydrogen.
Article Reference Ab initio path-integral molecular dynamics
 
Article Reference Density-Functional-Theory-Based Molecular Dynamics Study of 1,3,5-Trioxane and 1,3-Dioxolane Protolysis
 
Article Reference Electronic structure optimization in plane-wave-based density functional calculations by direct inversion in the iterative subspace
We adopted the method of direct inversion in the iterative subspace (DIIS) to plane-wave-based electronic structure calculations. We show that with simple modifications based on the idea of preconditioning, the DIIS method is very efficient and robust. A discussion of the merits of the new method relative to other approaches is also given.
Article Reference Exponential transformation of molecular orbitals
 
Article Reference Integrating the Car-Parrinello equations. I. Basic integration techniques
 
Article Reference Integrating the Car-Parrinello equations. II. Multiple time scale techniques
 
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