Results 91 to 100 of about 10,398,409 (310)

Superadiabatic Forces via the Acceleration Gradient in Quantum Many-Body Dynamics

Molecules, 2019
We apply the formally exact quantum power functional framework (J. Chem. Phys. 2015, 143, 174108) to a one-dimensional Hooke’s helium model atom. The physical dynamics are described on the one-body level beyond the density-based adiabatic approximation ...
Moritz Brütting, Thomas Trepl, Daniel de las Heras, Matthias Schmidt   +3 more
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 Theory of Water with the Machine-Learned DM21 Functional [PDF]

, 2022
The delicate interplay between functional-driven and density-driven errors in density functional theory (DFT) has hindered traditional density functional approximations (DFAs) from providing an accurate description of water for over 30 years.
Eleftherios, Lambros, Etienne, Palos, Francesco, Paesani, Saswata, Dasgupta   +3 more
core   +2 more sources

Modelling stem cell differentiation related processes—A practical overview for biologists

FEBS Letters, EarlyView.
Stem cell differentiation is complex and difficult to control experimentally. This review introduces suitable computational modelling approaches that can support stem cell research, from mechanistic ODE and abstract models to multiscale and deep learning methods.
Ricco Zeegelaar, Xinqi Yan, Lucas F. Jansen Klomp, Stefano Schivo, Janine N. Post   +4 more
wiley   +1 more source

Convex Relaxation Approaches for Strictly Correlated Density Functional Theory

, 2019
In this talk, we introduce methods from convex optimization to solve the multi-marginal transport type problems arise in the context of density functional theory.
Ying, Lexing
core   +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

Design and analysis strategies for robust microbiome ageing research

FEBS Letters, EarlyView.
The gut microbiome changes with age and associates with age‐related morbidity and mortality, establishing it as a potential biomarker and intervention target for ageing. Realising this potential requires methodological rigour, yet distinguishing biological signals from methodological artefacts remains challenging across cohorts. This review provides an
Mark Olenik, İsmail Güderer, Yi Wang, Tayyaba Alvi, Prasoon Pandey, Handan Melike Dönertaş   +5 more
wiley   +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, T. Oppelstrup, T. S. Carpenter, H. I. Ingólfsson, M. P. Surh, F. C. Lightstone, J. N. Glosli   +6 more
doaj   +1 more source

Density-Functional Theory of Polar Insulators [PDF]

Physical Review Letters, 1997
We examine the density-functional theory of macroscopic insulators, obtained in the large-cluster limit or under periodic boundary conditions. For polar crystals, we find that the two procedures are not equivalent. In a large-cluster case, the exact exchange-correlation potential acquires a homogeneous ``electric field'' which is absent from the usual ...
Godby, R.W., Gonze, X., Ghosez, P.
openaire   +3 more sources

Density functional theory for chiral nematic liquid crystals [PDF]

, 2014
Even though chiral nematic phases were the first liquid crystals experimentally observed more than a century ago, the origin of the thermodynamic stability of cholesteric states is still unclear.
Sub Soft Condensed Matter, Belli, S., Sub Cond-Matter Theory, Stat & Comp Phys, Afd Soft Condensed Matter and Biophysics, Dussi, S., van Roij, R., Soft Condensed Matter and Biophysics, Dijkstra, Marjolein, Condensed Matter Theory, Statistical and Computational Physics   +8 more
core   +1 more source