Results 71 to 80 of about 1,338,720 (179)
Putting error bars on density functional theory
Scientific ReportsPredicting the error in density functional theory (DFT) calculations due to the choice of exchange–correlation (XC) functional is crucial to the success of DFT, but currently, there are limited options to estimate this a priori.
Simuck F. Yuk +5 more
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Nuclear level density from relativistic density functional theory and combinatorial method
Physics Letters BNuclear level density is calculated with the combinatorial method based on the relativistic density functional theory including pairing correlations. The Strutinsky method is adopted to smooth the total state density in order to refine the prediction at ...
X.F. Jiang, X.H. Wu, P.W. Zhao, J. Meng
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Perspective on density functional theory
, 2012 Density functional theory (DFT) is an incredible success story. The low computational cost, combined with useful (but not yet chemical) accuracy, has made DFT a standard technique in most branches of chemistry and materials science.
Burke, Kieron
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Excitations in time-dependent density-functional theory
, 2002 An approximate solution to the time-dependent density functional theory (TDDFT) response equations for finite systems is developed, yielding corrections to the single-pole approximation.
E. K. U. Gross +8 more
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Canonical density matrix perturbation theory
, 2015 Density matrix perturbation theory [Niklasson and Challacombe, Phys. Rev. Lett. 92, 193001 (2004)] is generalized to canonical (NVT) free energy ensembles in tight-binding, Hartree-Fock or Kohn-Sham density functional theory. The canonical density matrix
Cawkwell, Marc J. +3 more
core +2 more sources
General framework for fluctuating dynamic density functional theory
New Journal of Physics, 2017 We introduce a versatile bottom-up derivation of a formal theoretical framework to describe (passive) soft-matter systems out of equilibrium subject to fluctuations. We provide a unique connection between the constituent-particle dynamics of real systems
Miguel A Durán-Olivencia +3 more
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Density functional perturbation theory within non-collinear magnetism
, 2019 We extend the density functional perturbation theory formalism to the case of non-collinear magnetism. The main problem comes with the exchange-correlation (XC) potential derivatives, which are the only ones that are affected by the non-collinearity of ...
Bousquet, Eric +4 more
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Functional renormalization group and Kohn–Sham scheme in density functional theory
Physics Letters B, 2018 Deriving accurate energy density functional is one of the central problems in condensed matter physics, nuclear physics, and quantum chemistry. We propose a novel method to deduce the energy density functional by combining the idea of the functional ...
Haozhao Liang, Yifei Niu, Tetsuo Hatsuda
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Relativistic Linear Response in Quantum-Electrodynamical Density Functional Theory
Physical Review XWe present the theoretical derivation and numerical implementation of the linear-response equations for relativistic quantum-electrodynamical density functional theory (QEDFT).
Lukas Konecny +4 more
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Assessing Density-Functional Theory for Equation-Of-State
Computation, 2018 The last decade has seen a continued development of better experimental techniques to measure equation-of-state (EOS) for various materials. These improvements of both static and shock-compression approaches have increased the accuracy of the EOS and ...
Per Söderlind, David A. Young
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