Results 321 to 330 of about 2,020,295 (375)

Intertwining Density Functional Theory and Experiments in the Investigation of Gas Sensing Mechanisms: A Review. [PDF]

Sensors (Basel)
Powroźnik P, Krzywiecki M.
europepmc   +1 more source

Quantum physical analysis of caffeine and nicotine in CCL4 and DMSO solvent using density functional theory. [PDF]

Sci Rep
Sah M, Chaudhary R, Sahani SK, Sahani K, Pandey BK, Pandey D, Lelisho ME.   +6 more
europepmc   +1 more source

Conceptual density functional theory. [PDF]

Chemical Reviews, 2003
I. Introduction: Conceptual vs Fundamental andComputational Aspects of DFT1793II. Fundamental and Computational Aspects of DFT 1795A. The Basics of DFT: The Hohenberg−KohnTheorems1795B.
P. Geerlings, F. Proft, W. Langenaeker
semanticscholar   +5 more sources

Density Functional Theory [PDF]

Annual Review of Physical Chemistry, 1982
Contemporary quantum chemistry presents a quandry. Solution of the Schrodinger equation proceeds to higher and higher accuracy, and molecular properties are computed ever more precisely. But the understanding of molecular properties seems thereby not enhanced. The beauty that is chemistry eludes us.
Michael Schlüter, Lu Jeu Sham
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Computational predictions of energy materials using density functional theory

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

Delocalization error: The greatest outstanding challenge in density‐functional theory

WIREs Computational Molecular Science, 2022
Every day, density‐functional theory (DFT) is routinely applied to computational modeling of molecules and materials with the expectation of high accuracy.
K. R. Bryenton, A. A. Adeleke, Stephen G. Dale, E. Johnson   +3 more
semanticscholar   +1 more source

Density-functional theory vs density-functional fits.

Journal of Chemical Physics, 2022
Kohn-Sham density-functional theory (DFT), the predominant framework for electronic structure computations in chemistry today, has undergone considerable evolution in the past few decades.
A. Becke
semanticscholar   +1 more source

Density functional theory for superconductors

International Journal of Quantum Chemistry, 1988
A density-functional theory for superconductors at arbitrary temperature is described. It leads to equations of the Kohn-Sham type, which incorporate exchange and correlation effects into the Bogoliubov-de Gennes equations for an inhomogeneous superconductor.
E. K. U. Gross, E. K. U. Gross, Lars Fast, M. Lüders, M. Lüders, Nektarios N. Lathiotakis, Nektarios N. Lathiotakis, Miguel A. L. Marques, Miguel A. L. Marques, Miguel A. L. Marques   +9 more
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Density Functional Theory [PDF]

, 1994
The subject of quantum chemistry may have reached an impasse. Keeping the discussion to ab initio quantum chemistry we now know how to do very large SCF calculations, thanks to the introduction of the Direct methodology by Almlof[1]. We can also manage to work with good basis sets for such calculations, although I consider that 6–31G* are not good ...
openaire   +1 more source

On the density functional theory [PDF]

Physics of the Solid State, 2012
Based on the theoretical analysis of the Kohn Nobel lecture, three important analytical observa tions regarding the fundamental statements of the density functional theory are presented. It is also noted that the Kohn-Sham equation formally coincides with the Hartree-Fock-Slater equation: both equations have a singleparticle character and differ from ...
M. F. Sarry, A. M. Sarry
openaire   +1 more source