Results 41 to 50 of about 13,478,919 (312)
DFT-SAPT Intermolecular Interaction Energies Employing Exact-Exchange Kohn–Sham Response Methods
, 2018 Intermolecular interaction energies have been calculated by symmetry-adapted perturbation theory based on density functional theory monomer properties (DFT-SAPT) employing response functions from time-dependent exact-exchange (TDEXX) kernels.
Andreas Heßelmann (1901773)
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A New Pseudo-Spectral Method Using the Discrete Cosine Transform
Journal of Imaging, 2020 The pseudo-spectral (PS) method on the basis of the Fourier transform is a numerical method for estimating derivatives. Generally, the discrete Fourier transform (DFT) is used when implementing the PS method. However, when the values on both sides of the
Izumi Ito
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, 2017 In recent years, the popularity of density functional theory with periodic boundary conditions (DFT) has surged for the design and optimization of functional materials.
Ye Xu (29869) +8 more
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High-Temperature Thermodynamics of Uranium from Ab Initio Modeling
Applied Sciences, 2023 We present high-temperature thermodynamic properties for uranium in its γ phase (γ-U) from first-principles, relativistic, and anharmonic theory. The results are compared to CALPHAD modeling.
Per Söderlind +5 more
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Real-Time Estimation of Power System Frequency Using a Three-Level Discrete Fourier Transform Method
Energies, 2014 This paper proposes a three-level discrete Fourier transform (DFT) method to provide an accurate estimate of power system frequency in real time. The first level decomposes a power system signal into two orthogonal cosine- and sine-filtered signals. The
Soon-Ryul Nam +2 more
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, 2016 In this paper, the relaxed self-consistent field infinite order constricted variational density functional theory (RSCF-CV(∞)-DFT) for triplet calculations is presented. Here, we focus on two main features of our implementation. First, as an extension of
Tom Ziegler (1535809) +3 more
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Understanding density functional theory (DFT) and completing it in practice
AIP Advances, 2014 We review some salient points in the derivation of density functional theory (DFT) and of the local density approximation (LDA) of it. We then articulate an understanding of DFT and LDA that seems to be ignored in the literature.
Diola Bagayoko
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Entropy‐Driven Design of Low‐Melting‐Point Alloys via Compositionally Complex Strategy
Advanced Engineering Materials, EarlyView.Conventional low‐melting‐point alloys (LMPAs) are limited by a narrow compositional space and inherent property trade‐offs. This review presents an entropy‐driven design strategy that overcomes these limitations, ushering in a new class of low‐melting‐point compositionally complex alloys (LMCCAs).
Yinghui Shang +6 more
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Calculation of quasi-diabatic states within the DFT/MRCI(2) framework: the QD-DFT/MRCI(2) method [PDF]
We describe a procedure for the calculation of quasi-diabatic states within the recently introduced DFT/MRCI(2) framework [J. Chem. Phys., 157, 164103 (2022)]. Based on an effective Hamiltonian formalism, the proposed procedure, which we term QD-DFT/MRCI(
Simon, Neville, Michael, Schuurman
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Investigating the Low‐Temperature Phase Stability of the Binary Ta–W System
Advanced Engineering Materials, EarlyView.Atomistic simulations show that the binary Ta–W system forms ordered intermetallic phases, B2‐TaW and D03‐TaW3, as 0 K ground states. Configurational entropy, however, lowers the free energy of the disordered bcc solid solution, which becomes the stable phase above about 400 K.
Klemens Lechner +7 more
wiley +1 more source