# (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

**time**-

**dependent**

**density**

**functional**

**theory**(with polarizable embedding multiscale model) computations, two common electronic circular dichroism patterns were found for couples of ...

41

### Quantum Mechanics/Extremely Localized Molecular Orbital Embedding Strategy for Excited States: Coupling to Time-Dependent Density Functional Theory and Equation-of-Motion Coupled Cluster

**Time**-

**Dependent**

**Density**

**Functional**

**Theory**, even when one uses an exchange- correlation

**functional**that is not long-range ...

61

### 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 ...

10

### Double hybrids and time-dependent density functional theory: An implementation and benchmark on charge transfer excited states

**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 ...

25

### Interpretation of monoclinic hafnia valence electron energy-loss spectra by time-dependent density functional theory

**time**-

**dependent**

**density**-

**functional**

**theory**(TDDFT) predictions and compared to energy-filtered spectroscopic imaging measurements in a high-resolution transmission- electron ...Rule ...

9

### Response functions of semiconductors and insulators : from the Bethe-Salpeter equation to time-dependent density functional theory

198

### Environmental effects with Frozen Density Embedding in Real-Time Time-Dependent Density Functional Theory using localized basis functions

**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 ...

57

### 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 ...

8

### Assessment of range-separated time-dependent density-functional theory for calculating C6 dispersion coefficients

**density**

**functional**and a stan- dard full-range correlation

**density**...(semi)local

**density**-

**functional**...correlation

**density**

**functional**depending on the range- ...

11

### Evaluation of Spin-Orbit Couplings with Linear-Response Time-Dependent Density Functional Methods

**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, ...

30

### Adiabatic-connection fluctuation-dissipation density-functional theory based on range separation

**time**-

**dependent**DFT development module [32] of MOLPRO 2008 [33]. We perform a ...

5

### Density functional theory beyond the linear regime: Validating an adiabatic local density approximation

**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 ...

5

### Photostriction in Ferroelectrics from Density Functional Theory

7

### First-principles density functional theory study of strained wurtzite InP and InAs

**functional**

**theory**(DFT) studyof strainedwurtzitecrystals of InAs and InP. The crystal-field splitting has a large and non-linear dependence on strain for ...

12

### A molecular density functional theory approach to electron transfer reactions

15

### Tackling Solvent Effects by Coupling Electronic and Molecular Density Functional Theory

**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 ...

40

### Interactions in saccharide/cation/water systems: Insights from density functional theory

10

### Systematic construction of models for the exchange hole of density functional theory

**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 ...

134

### Gas-phase acidity of D-glucose. A density functional theory study

**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 ...

36

### A density functional theory study of the reconstruction of gold (111) surfaces

7