Results 51 to 60 of about 1,338,720 (179)

Symmetry energy in nuclear density functional theory [PDF]

, 2013
The nuclear symmetry energy represents a response to the neutron-proton asymmetry. In this survey we discuss various aspects of symmetry energy in the framework of nuclear density functional theory, considering both non-relativistic and relativistic self-
Nazarewicz, W., Reinhard, P. -G., Satula, W., Vretenar, D.   +3 more
core   +4 more sources

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

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: Methods and Problems

, 2004
The application of density functional theory to nuclear structure is discussed, highlighting the current status of the effective action approach using effective field theory, and outlining future challenges.Comment: 10 pages, 14 figures, invited talk at ...
Bogner S K, Dreizler R M, Furnstahl R J Hammer H-W Puglia S J, Negele J W, R J Furnstahl, Ring P   +5 more
core   +2 more sources

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

Equilibrium Bond Lengths from Orbital-Free Density Functional Theory

Molecules, 2020
This work presents an investigation to model chemical bonding in various dimers based on the atomic fragment approach. The atomic fragment approach is an ab-initio, parameter-free implementation of orbital-free density functional theory which is based on
Kati Finzel
doaj   +1 more source

Kohn-Sham theory with paramagnetic currents: compatibility and functional differentiability [PDF]

, 2019
Recent work has established Moreau-Yosida regularization as a mathematical tool to achieve rigorous functional differentiability in density-functional theory.
Helgaker, Trygve, Kvaal, Simen, Laestadius, Andre, Penz, Markus, Ruggenthaler, Michael, Tellgren, Erik I.   +5 more
core   +2 more sources

Density functional theory with adaptive pair density

, 2012
We propose a density functional to find the ground state energy and density of interacting particles, where both the density and the pair density can adjust in the presence of an inhomogeneous potential.
Brosco, V., Lorenzana, J., Ying, Z. -J.
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

Time-Dependent Density-Functional Theory for Superfluids

, 2000
A density-functional theory is established for inhomogeneous superfluids at finite temperature, subject to time-dependent external fields in isothermal conditions.
Chiofalo, M. L., Tosi, M. P.
core   +2 more sources