Results 31 to 40 of about 1,809,685 (327)

Pair Densities in Density Functional Theory [PDF]

Multiscale Modeling & Simulation, 2015
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Huajie Chen, Gero Friesecke
openaire   +3 more sources

Solitons in Nuclear Time-Dependent Density Functional Theory

Frontiers in Physics, 2020
The soliton existence in sub-atomic many-nucleon systems will be discussed. In many nucleon dynamics represented by the nuclear time-dependent density functional formalism, much attention is paid to energy and mass dependence of the soliton existence. In
Yoritaka Iwata
doaj   +1 more source

LOBSTER: Local orbital projections, atomic charges, and chemical‐bonding analysis from projector‐augmented‐wave‐based density‐functional theory

Journal of Computational Chemistry, 2020
We present an update on recently developed methodology and functionality in the computer program Local Orbital Basis Suite Toward Electronic‐Structure Reconstruction (LOBSTER) for chemical‐bonding analysis in periodic systems.
R. Nelson, C. Ertural, Janine George, Volker L. Deringer, G. Hautier, R. Dronskowski   +5 more
semanticscholar   +1 more source

DFTB+, a software package for efficient approximate density functional theory based atomistic simulations.

Journal of Chemical Physics, 2020
DFTB+ is a versatile community developed open source software package offering fast and efficient methods for carrying out atomistic quantum mechanical simulations.
B. Hourahine, B. Aradi, V. Blum, F. Bonafé, A. Buccheri, C. Camacho, C. Cevallos, M. Y. Deshaye, T. Dumitricǎ, A. Dominguez, S. Ehlert, M. Elstner, T. V. D. Heide, J. Hermann, S. Irle, J. Kranz, C. Köhler, T. Kowalczyk, T. Kubař, I. Lee, V. Lutsker, R. Maurer, S. K. Min, I. Mitchell, C. Negre, T. Niehaus, A. Niklasson, A. Page, A. Pecchia, G. Penazzi, M. P. Persson, J. Řezáč, Cristián G. Sánchez, M. Sternberg, M. Stöhr, F. Stuckenberg, A. Tkatchenko, V. Yu, T. Frauenheim   +38 more
semanticscholar   +1 more source

Basics of the density functional theory

AIMS Materials Science, 2017
The density functional theory (DFT) established itself as a well reputed way to compute the electronic structure in most branches of chemistry and materials science.
Jean-Louis Bretonnet
doaj   +1 more source

Current-density functional theory for bosonic superfluids

Journal of Physics Communications, 2023
A finite-temperature current-density functional theory for bosonic superfluids (sf-CDFT) in the thermal equilibrium state is proposed herein. In the sf-CDFT, hydrodynamic physical quantities, such as particle number density, current density, and the ...
Tomoya Aizawa, Masahiko Higuchi, Katsuhiko Higuchi   +2 more
doaj   +1 more source

Density Functional Theory Insight into Chemical Vapor Infiltration

Methane, 2023
Chemical Vapor Infiltration (CVI) has proven remarkably successful in producing strong and lightweight ceramic matrix composite materials. This technology has matured to regular industrial use.
Eric A. Walker, Joseph J. Marziale, James Chen   +2 more
doaj   +1 more source

Classical dynamical density functional theory: from fundamentals to applications [PDF]

Advances in Physics, 2020
Classical dynamical density functional theory (DDFT) is one of the cornerstones of modern statistical mechanics. It is an extension of the highly successful method of classical density functional theory (DFT) to nonequilibrium systems.
Michael te Vrugt, H. Löwen, R. Wittkowski   +2 more
semanticscholar   +1 more source

Repulsively diverging gradient of the density functional in the reduced density matrix functional theory

New Journal of Physics, 2021
The reduced density matrix functional theory (RDMFT) is a remarkable tool for studying properties of ground states of strongly interacting quantum many body systems.
Tomasz Maciążek
doaj   +1 more source

Density Functional Theory for Electrocatalysis

Energy & Environmental Materials, 2021
It is a considerably promising strategy to produce fuels and high‐value chemicals through an electrochemical conversion process in the green and sustainable energy systems.
Xiaobin Liao, Ruihu Lu, Lixue Xia, Qiang Liu, Huan Wang, K. Zhao, Zhaoyang Wang, Yan Zhao   +7 more
semanticscholar   +1 more source