Results 81 to 90 of about 10,400,724 (310)

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

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

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

Conserved binding mode but diverse interfaces of MreC‐PBP2 interactions

FEBS Letters, EarlyView.
The crystal structure of abMreC reveals a conserved two β‐barrel architecture and provides structural insights into its role within the bacterial elongasome. The abMreC–abPBP2 complex model identifies the molecular basis of MreC‐mediated PBP2 recognition, contributing to the regulation of peptidoglycan synthesis.
Hyunseok Jang, Hyo Been Jin, Chang Min Kim, So Yeon Lee, Hyun Ho Park   +4 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

An epithelial GPR35 isoform supports tumor‐associated transcriptional and metabolic phenotypes

FEBS Letters, EarlyView.
GPR35 generates two functionally distinct isoforms with previously unresolved roles. GPR35‐short mediates immune‐cell chemotaxis, while GPR35‐long is enriched in colorectal cancer epithelium, where it supports increased metabolism, proliferation, and tumor‐associated transcriptional programs.
Jørgen D. Rønneberg, Martine Hjeltnes, Josephine Krieger, Joshua E. Elias, Maria Stensland, Kristian Holm, Xiaojun Jiang, Chuki Khangsar, Tuula A. Nyman, Arthur Kaser, Johannes R. Hov, Tom H. Karlsen, Nicole C. Kaneider, Frode L. Jahnsen, Georg Schneditz   +14 more
wiley   +1 more source

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

Density Functional Theory Transformed into a One-Electron Reduced-Density-Matrix Functional Theory for the Capture of Static Correlation

, 2022
Density Functional Theory (DFT), the most widely adopted method in modern computational chemistry, fails to describe accurately the electronic structure of strongly correlated systems.
Jan-Niklas Boyn (8907563), Daniel Gibney, Daniel Gibney (9917455), David A. Mazziotti (1390193), Jan-Niklas Boyn, David A. Mazziotti   +5 more
core   +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