Results 241 to 250 of about 241,907 (265)

Aspects of Density Functional Theory

Philosophical Magazine B, 1984
At the University of North Carolina we began doing research on density functional theory in 1974. The aspects with which we have been involved can be readily identified from the titles of our published papers.1–52 These have included the discussion of the concepts of electronegativity, atom in molecule, and pressure;7,15,19,40 establishment of the long-
openaire   +1 more source

Density functional theory of complex transition densities

The Journal of Chemical Physics, 2006
We present an extension of Hohenberg-Kohn-Sham density functional theory to the domain of complex local potentials and complex electron densities. The approach is applicable to resonance (Siegert) [Phys. Rev. 56, 750 (1939)] states and other scattering and transport problems that can be described by a normalized state of a Hamiltonian containing a ...
openaire   +2 more sources

Computational predictions of energy materials using density functional theory

Nature Reviews Materials, 2016
Anubhav Jain, Yongwoo Shin, Kristin A Persson   +2 more
exaly  

Combining Wave Function Methods with Density Functional Theory for Excited States

Chemical Reviews, 2018
Christopher J Cramer, Laura Gagliardi, Pragya Verma   +2 more
exaly  

A long-range-corrected time-dependent density functional theory

Journal of Chemical Physics, 2004
Takao Tsuneda, Susumu Yanagisawa, Kimihiko Hirao   +2 more
exaly  

Density functional theory

2007
openaire   +1 more source

Challenges for Density Functional Theory

Chemical Reviews, 2011
Aron J, Cohen, Paula, Mori-Sánchez, Weitao, Yang   +2 more
openaire   +2 more sources

Thirty years of density functional theory in computational chemistry: an overview and extensive assessment of 200 density functionals

Molecular Physics, 2017
Narbe Mardirossian, Martin Head-Gordon
exaly  

Molecular excitation energies to high-lying bound states from time-dependent density-functional response theory: Characterization and correction of the time-dependent local density approximation ionization threshold

Journal of Chemical Physics, 1998
Dennis Salahub, Salahub Dennis R
exaly  

Perspective: Fifty years of density-functional theory in chemical physics

Journal of Chemical Physics, 2014
Axel Becke, Becke Axel D
exaly