(Time-dependent) Density Functional Theory
Characterization of β-turns by electronic circular dichroism spectroscopy: A coupled molecular dynamics and time-dependent density functional theory computational study
... quantum time-dependent density functional theory (with polarizable embedding multiscale model) computations, two common electronic circular dichroism patterns were found for couples of ...
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Quantum Mechanics/Extremely Localized Molecular Orbital Embedding Strategy for Excited States: Coupling to Time-Dependent Density Functional Theory and Equation-of-Motion Coupled Cluster
... of Time-Dependent Density Functional Theory, even when one uses an exchange- correlation functional that is not long-range ...
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Full potential x-ray absorption calculations using the time dependent density functional theory
... Time Dependent Density Functional Theory for X-ray Absorption 8 broadening at the two edges (1.7 and 2.2 eV, respectively, for KMnO 4 , 1 and 1.5 eV for Fe 3 O 4 ) to account for these ...
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Double hybrids and time-dependent density functional theory: An implementation and benchmark on charge transfer excited states
... 1994, time- dependent Density Functional Theory (TD-DFT) has emerged as the method of choice for the study of excited states, by providing a convenient compromise between accuracy and ...
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Interpretation of monoclinic hafnia valence electron energy-loss spectra by time-dependent density functional theory
... from time-dependent density-functional theory (TDDFT) predictions and compared to energy-filtered spectroscopic imaging measurements in a high-resolution transmission- electron ...Rule ...
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Response functions of semiconductors and insulators : from the Bethe-Salpeter equation to time-dependent density functional theory
... S = S 0 + S 0 KS. The kernel K of this Dyson-like screening equation, that links the response function S 0 , of a system of independent (Kohn-Sham or quasi-) particles, to the full response S, is composed of two terms: ...
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Environmental effects with Frozen Density Embedding in Real-Time Time-Dependent Density Functional Theory using localized basis functions
... real-time time-dependent Kohn-Sham method based on localized basis set functions and developed within the Psi4NumPy framework to the FDE ...the time evolution is only carried out for the ...
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Progress towards a realistic theoretical description of C60 photoelectron-momentum imaging experiments using time-dependent density-functional theory
... . Theory and experiments qualitatively agree in the sense that, in both cases, positive values are found, denoting that the ionization is preferably along the polarization ...
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Assessment of range-separated time-dependent density-functional theory for calculating C6 dispersion coefficients
... exchange density functional and a stan- dard full-range correlation density ...(semi)local density- functional ...correlation density functional depending on the range- ...
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Evaluation of Spin-Orbit Couplings with Linear-Response Time-Dependent Density Functional Methods
... RP theory is not well suited for our multiple-interface philosophy, and therefore, to balance flexibility, accuracy, and efficiency, we have adopted the wave function approach to describe the excited states, ...
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Adiabatic-connection fluctuation-dissipation density-functional theory based on range separation
... ee the RSH+RPAx reduces to the RSH+MP2 method [26, 31]. Computational details. Equations (14)-(17) have been implemented in the time-dependent DFT development module [32] of MOLPRO 2008 [33]. We perform a ...
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Density functional theory beyond the linear regime: Validating an adiabatic local density approximation
... local density approximation (LDA) for one-dimensional (1D) systems interacting via the soft-Coulomb interaction based on quantum Monte-Carlo ...non-linear time-dependent responses of 1D model systems ...
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Photostriction in Ferroelectrics from Density Functional Theory
... In order to realize the difficulty in mimicking photo- striction, let us start by recalling that the Kohn-Sham (KS) implementation of DFT [13] reformulates the many-body problem of interacting electrons into many ...
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First-principles density functional theory study of strained wurtzite InP and InAs
... Abstract. We report onsemilocal and hybriddensity functional theory (DFT) studyof strainedwurtzitecrystals of InAs and InP. The crystal-field splitting has a large and non-linear dependence on strain for ...
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A molecular density functional theory approach to electron transfer reactions
... This work is a rst step towards the study of ET reaction in water and at electrode/water interfaces based on MDFT. The solvent effect sometimes called outer-sphere contribution is not the only mechanism playing a role in ...
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Tackling Solvent Effects by Coupling Electronic and Molecular Density Functional Theory
... the functional F [⇢ e , ⇢] = E QM [⇢ e ] + F id [⇢] + F ext [⇢ e , ⇢] + F exc [⇢] (9) with respect to the electronic density ⇢ e (r) and the solvent density ⇢(r, ...tronic functional is ...
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Interactions in saccharide/cation/water systems: Insights from density functional theory
... The hydroxyl ( OH) and ether oxide ( O ) groups of saccharides interact preferentially with water molecules. Each hydroxyl group can participate in up to 3 hydrogen bonds and intracyclic oxygen can par ticipate in 2 ...
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Systematic construction of models for the exchange hole of density functional theory
... energy density for (x > ...energy density for (x ≤ 5) ...energy density when (x > ...energy density to the total exchange energy is very small due to the low-density ...the ...
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Gas-phase acidity of D-glucose. A density functional theory study
... indeed weaker in the t orientation, while at the same time the exo-anomeric effect is more important in the g conformation. These two observations are both in favor of more stable g conformers, even if the energy ...
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A density functional theory study of the reconstruction of gold (111) surfaces
... ■ INTRODUCTION Gold is one of the most widely used metal substrate/electrode materials in research studies and technological applications. Bulk gold has a face centered cubic (fcc) crystal structure, it is a highly inert ...
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