Density functional theory - Open Access .click

Results 1 to 10 of about 259,389 (219)

A Density Functional Theory Study of 4-OH Aldehydes

Chemistry Proceedings, 2023
According to certain theories, aldehydes play a significant role as precursor species in the creation of new atmospheric particles. In the current study, we first optimized the structure of the title compound by using the B3LYP 631-G (d, p) basic set ...
Huda Khanam, Ruchi Singh, Jyoti Pandey
doaj +1 more source

Introducing a new correlation functional in density functional theory

Scientific Reports
The correlation functional holds significance in density functional theory as it addresses electron–electron interactions beyond the mean-field approximation, enhancing the accuracy of total energy calculations, electronic excitations, and the prediction
Esmaeil Rahmatpour, Asghar Esmaeili
doaj +1 more source

Electronic structure of CeAuAl$_3$ using density functional theory

SciPost Physics Proceedings, 2023
We studied the magnetic properties and electronic structure of $CeAuAl_3$ using density functional theory. This compound shows a large Sommerfeld coefficient, a Kondo temperature, ${T_K=4\,K}$ and antiferromagnetic order below ${T_N=1.1\,K}$.
André Deyerling, Marc A. Wilde, Christian Pfleiderer
doaj +1 more source

Density-functional perturbation theory goes time-dependent

Atti della Accademia Peloritana dei Pericolanti : Classe di Scienze Fisiche, Matematiche e Naturali, 2008
The scope of time-dependent density-functional theory (TDDFT) is limited to the lowest portion of the spectrum of rather small systems (a few tens of atoms at most).
Gebauer, Ralph, Rocca, Dario, Baroni, Stefano +2 more
doaj +1 more source

Density-functional theory formulated in terms of functional integrals

AIP Advances
In a previous study, the author formulated the density functional theory in terms of functional integrals. It was valid at zero and finite temperature.
Gérald Faussurier
doaj +1 more source

Dynamic density functional theory of multicomponent cellular membranes

Physical Review Research, 2023
We present a continuum model trained on molecular dynamics (MD) simulations for cellular membranes composed of an arbitrary number of lipid types. The model is constructed within the formalism of dynamic density functional theory and can be extended to ...
L. G. Stanton +6 more
doaj +1 more source

Putting error bars on density functional theory

Scientific Reports
Predicting the error in density functional theory (DFT) calculations due to the choice of exchange–correlation (XC) functional is crucial to the success of DFT, but currently, there are limited options to estimate this a priori.
Simuck F. Yuk +5 more
doaj +1 more source

Efficient learning of a one-dimensional density functional theory

Physical Review Research, 2020
Density functional theory underlies the most successful and widely used numerical methods for electronic structure prediction of solids. However, it has the fundamental shortcoming that the universal density functional is unknown.
M. Michael Denner, Mark H. Fischer, Titus Neupert +2 more
doaj +1 more source

Nuclear level density from relativistic density functional theory and combinatorial method

Physics Letters B
Nuclear level density is calculated with the combinatorial method based on the relativistic density functional theory including pairing correlations. The Strutinsky method is adopted to smooth the total state density in order to refine the prediction at ...
X.F. Jiang, X.H. Wu, P.W. Zhao, J. Meng
doaj +1 more source

General framework for fluctuating dynamic density functional theory

New Journal of Physics, 2017
We introduce a versatile bottom-up derivation of a formal theoretical framework to describe (passive) soft-matter systems out of equilibrium subject to fluctuations. We provide a unique connection between the constituent-particle dynamics of real systems
Miguel A Durán-Olivencia +3 more
doaj +1 more source

physics
dft
science

medicine
time-dependent density functional theory