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Liouville-von Neumann molecular dynamics
Jacek Jakowski and Keiji Morokuma
The Journal of Chemical Physics 130 (22), 224106 (2009)
Posted by davidbowler to TDDFT MD DFT theory on Mon Jun 15 2009 at 09:02 UTC | info | related
 
Accurate Band Gaps of Semiconductors and Insulators with a Semilocal Exchange-Correlation Potential
Fabien Tran and Peter Blaha
Physical Review Letters 102 (22), 226401 (2009)
Posted by davidbowler and 2 others to Functionals theory DFT on Mon Jun 08 2009 at 08:39 UTC | info | related
 
Density functional theory for adsorption of colloids on the polymer-tethered surfaces: Effect of polymer chain architecture
The Journal of Chemical Physics 130 (16), 164901 (2009)
 
The kinetic energy operator in the subspaces of wavelet analysis
Journal of Mathematical Chemistry 46 (1), 261 (2009)
At any resolution level of wavelet expansions the physical observable of the kinetic energy is represented by an infinite matrix which is “canonically” chosen as the projection of the operator − Δ/2 onto the subspace of the given resolution. It is shown, that this canonical choice is not optimal, as the regular grid of the basis set introduces an artificial consequence of its periodicity, and it is only a particular member of possible operator representations. We present an explicit method of preparing a near optimal kinetic energy matrix which leads to more appropriate results in numerical wavelet based calculations. This construction works even in those cases, where the usual definition is unusable (i.e., the derivative of the basis functions does not exist). It is also shown, that building an effective kinetic energy matrix is equivalent to the renormalization of the kinetic energy by a momentum dependent effective mass compensating for artificial periodicity effects.
 
Density-functional theory (hyper)polarizabilities of push-pull π-conjugated systems: Treatment of exact exchange and role of correlation
The Journal of Chemical Physics 123 (1), 014319 (2005)
Posted by robolivares to DFT SERS on Wed Mar 11 2009 at 22:34 UTC | info | related
 
Some Fundamental Issues in Ground-State Density Functional Theory: A Guide for the Perplexed
John Perdew et al.
Journal of Chemical Theory and Computation
Posted by mpacker to DFT QM on Tue Mar 03 2009 at 18:34 UTC | info | related
 
A density functional for sparse matter
D Langreth et al.
Journal of Physics: Condensed Matter 21, (25 Feb 2009)
Posted by KyuhoLee to DFT vdW on Sun Feb 22 2009 at 14:32 UTC | info | related
 
A long-range-corrected density functional that performs well for both ground-state properties and time-dependent density functional theory excitation energies, including charge-transfer excited states
Mary Rohrdanz, Katie Martins, and John Herbert
The Journal of Chemical Physics 130 (5), 054112 (2009)
Posted by davidbowler to exchange DFT theory on Tue Feb 10 2009 at 11:34 UTC | info | related
 
DFT and Experimental Studies of Perchlorate Ion Coordination in <i>cis</i>/<i>trans</i>‐Copper(II) Complexes of Tetradentate Pyridyl Ligands
European Journal of Inorganic Chemistry 2008 (21), 3274 (2008)
 
A program to generate a basis set adaptive radial quadrature grid for density functional theory
Computer Physics Communications 180 (2), 256 (2009)
Posted by davidbowler to INTEGRALS theory DFT on Thu Jan 22 2009 at 10:01 UTC | info | related

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