Results 351 to 360 of about 2,020,295 (375)

Conceptual density functional theory: status, prospects, issues

Theoretical Chemistry accounts, 2020
P. Geerlings, E. Chamorro, P. Chattaraj, F. de Proft, J. Gázquez, Shubin Liu, C. Morell, A. Toro‐Labbé, A. Vela, P. Ayers   +9 more
semanticscholar   +1 more source

Density Functional Theory

2011
A short overview is given of fundamentals of the modern Density Functional Theory (DFT), an alternative approach to the quantum many-body problem. Basic theorems of Hohenberg and Kohn (HK) are summarized and their extensions for general densities and mixed quantum states are outlined, with the ensemble formulation covering the open molecular systems at
openaire   +2 more sources

Treatment of electronic excitations within the adiabatic approximation of time dependent density functional theory

, 1996
R. Bauernschmitt, R. Ahlrichs
semanticscholar   +1 more source

Materials Design and Discovery with High-Throughput Density Functional Theory: The Open Quantum Materials Database (OQMD)

, 2013
J. Saal, S. Kirklin, Muratahan Aykol, B. Meredig, C. Wolverton   +4 more
semanticscholar   +1 more source

Density Functional Theory

2014
Even with restriction to the longitudinal contribution the treatment of the electron-electron interaction is exceedingly difficult. However, in the case of the ground state any energetic, structural or electronic property of an inhomogeneous electron gas can be viewed as a functional of its local density \(n({\mathbf {x}})\).
openaire   +2 more sources

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

, 1998
M. E. Casida, C. Jamorski, Kim C. Casida, D. Salahub   +3 more
semanticscholar   +1 more source

Clinical characteristics, pathophysiology, and management of noncentral nervous system cancer‐related cognitive impairment in adults

Ca-A Cancer Journal for Clinicians, 2015
Jeffrey S Wefel, Shelli R Kesler
exaly  

Functional Imaging of Cancer with Emphasis on Molecular Techniques

Ca-A Cancer Journal for Clinicians, 2007
Mohamed Houseni
exaly  

Density functional theory with London dispersion corrections

, 2011
S. Grimme
semanticscholar   +1 more source

Density functional theory is straying from the path toward the exact functional

Science, 2017
M. Medvedev, I. Bushmarinov, Jianwei Sun, J. Perdew, K. Lyssenko   +4 more
semanticscholar   +1 more source