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Density Functional Theory -- an introduction [PDF]
, 1998 Density Functional Theory (DFT) is one of the most widely used methods for "ab initio" calculations of the structure of atoms, molecules, crystals, surfaces, and their interactions. Unfortunately, the customary introduction to DFT is often considered too
Argaman, Nathan, Makov, Guy
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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 +5 more
semanticscholar +1 more source
Machine learning and density functional theory [PDF]
Nature Reviews Physics, 2022 Over the past decade machine learning has made significant advances in approximating density functionals, but whether this signals the end of human-designed functionals remains to be seen.
Ryan Pederson, Bhupalee Kalita, K. Burke
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Periodic subsystem density-functional theory [PDF]
The Journal of Chemical Physics, 2014 By partitioning the electron density into subsystem contributions, the Frozen Density Embedding (FDE) formulation of subsystem Density Functional Theory (DFT) has recently emerged as a powerful tool for reducing the computational scaling of Kohn–Sham DFT. To date, however, FDE has been employed to molecular systems only.
Genova, Alessandro +2 more
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Relativistic density functional theory in nuclear physics
AAPPS Bulletin, 2021 Over the past decades, the relativistic density functional theory has been greatly developed and widely applied to investigate a variety of nuclear phenomena.
Jie Meng, Pengwei Zhao
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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
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Density functional theory, chemical reactivity, and the Fukui functions
Foundations of Chemistry: Philosophical, Historical, Educational and Interdisciplinary Studies of Chemistry, 2022 We review the early works which were precursors of the Conceptual Density Functional Theory. Starting from Thomas–Fermi approximation and from the exact formulation of Density Functional Theory by Hohenberg and Kohn’s theorem, we will introduce ...
R. Pucci, G. Angilella
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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 +7 more
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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
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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 +2 more
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