Results 21 to 30 of about 393,647 (311)
Multi-State Density Functional Theory for Ground and Excited States
, 2021 We report a rigorous formulation of multi-state density functional theory (MSDFT) that extends the Kohn-Sham (KS) energy functional for the ground state to a Hamiltonian matrix functional H[D] of the density matrix D in the space spanned by the lowest N ...
Jiali, Gao, Yangyi, Lu
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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
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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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Localized Active Space Pair-Density Functional Theory
, 2021 Accurate quantum chemical methods for the prediction of spin-state energy gaps for strongly correlated systems are computationally expensive and scale poorly with the size of the system.
Matthew R., Hermes +4 more
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A Density Functional Theory for the Average Electron Energy
, 2022 A formally exact density functional theory (DFT) determination of the average electron energy is presented. Our theory, which is based on a different accounting of energy functional terms, partially solves one well known downside of conventional Kohn ...
Stefano, Racioppi +3 more
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Density Matrix Embedding Using Multiconfiguration Pair-Density Functional Theory
, 2023 We present a quantum embedding method for ground and excited states of extended systems that uses multiconfiguration pair-density functional theory (MC-PDFT) with densities provided by periodic density matrix embedding theory (pDMET).
Matthew , Hermes +2 more
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Existence and convergence results for the Galerkin approximation of an electronic density functional [PDF]
, 2010 We formulate and analyze a model for the study of finite clusters of atoms or localized defects in infinite crystals based on orbital-free density functional theory.
CHRISTOPH ORTNER +8 more
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Density functional theory of electrowetting [PDF]
Physical Review E, 2014 The phenomenon of electrowetting, i.e., the dependence of the macroscopic contact angle of a fluid on the electrostatic potential of the substrate, is analyzed in terms of the density functional theory of wetting. It is shown that electrowetting is not an electrocapillarity effect, i.e., it cannot be consistently understood in terms of the variation of
Bier, M., Ibagon, I.
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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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Density functional theory: An introduction [PDF]
American Journal of Physics, 2000 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 lengthy to be included in various curricula.
Argaman, Nathan, Makov, Guy
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