Time dependent density functional theory
Assessment of range-separated time-dependent density-functional theory for calculating C6 dispersion coefficients
... range-separated time-dependent density-functional theory (TDDFT), combining a long-range Hartree-Fock (HF) exchange kernel with a short-range adiabatic exchange-correlation kernel in ...
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Comparative study of many-body perturbation theory and time-dependent density functional theory in the out-of-equilibrium Anderson model
... fully time- dependent systems. 3–15 Among these are the time-dependent density matrix renormalization group (tDMRG) approach, 16 time-dependent density ...
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Fast time dependent density functional theory calculations of the x ray absorption spectroscopy of large systems
... cluster theory, 16−20 the second-order algebraic diagrammatic con- struction scheme (ADC), 21−23 and singles con fi guration interaction with second-order perturbation theory ...24 ...
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Tight-binding approximations to time-dependent density functional theory: A fast approach for the calculation of electronically excited states
... An excited state calculation using TD-DFT is computa- tionally quite demanding, much more so than the underlying DFT calculation of the ground state. For many systems it is therefore feasible to calculate the ground ...
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Assessment of time dependent density functional theory with the restricted excitation space approximation for excited state calculations of large systems
... The restricted excitation subspace approximation is explored as a basis to reduce the memory storage required in linear response time-dependent density functional theory (TDDFT) ...
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Dynamics Simulations with Spin-Flip Time-Dependent Density Functional Theory: Photoisomerization and Photocyclization Mechanisms of cis-Stilbene in ππ* States
... flip time dependent density functional theory (SF-TDDFT) to examine the photoisomerization and photocyclization mechanisms of cis-stilbene following excitation to the ππ* ...
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Combining Graphics Processing Units, Simplified Time-Dependent Density Functional Theory, and Finite-Difference Couplings to Accelerate Nonadiabatic Molecular Dynamics
... the time-dependent density functional theory (TDDFT) level of ...reasonable time scale become accessible on a single compute ...
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Estimation of the helical twisting power of chiral inducers by time-dependent density functional theory (TD-DFT) for electrochemical polymerization in cholesteric liquid crystals
... the time-dependent density functional theory (TD–DFT) calculation using the B3LYP/6-311++G (d, p) method has been used to predict the circular dichroism spectra of these ...
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The effect of basis set and exchange correlation functional on time dependent density functional theory calculations within the Tamm Dancoff approximation of the X ray emission spectroscopy of transition metal complexes
... with time- dependent density functional theory (TDDFT) is ...range-corrected functional with increased Hartree-Fock exchange in the short range provides transition energies close ...
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Linear scaling time dependent density functional theory in the linear response formalism
... response density matrix trunctations. our calculations using a full density matrix is an artefact of the local nature of the ALDA kernel, which leads to a significant underestimation of any long range ...
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Theoretical Description of the Optical Properties of Nanostructures Within Time Dependent Density Functional Theory
... In the last decades the society has watched in astonishment how the science has become a fundamental part of the daily life due to the everyday more efficient, fast, safe and cheap technological devices. This advance has ...
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Chapter 2 Quantum Transport Simulations Based on Time Dependent Density Functional Theory
... the finite reservoir until the resulting space charge fully screens the applied elec- tric field. For some femtoseconds the current is however roughly constant and was found to agree with calculations in the Landauer ...
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Experimental and Time-Dependent Density Functional Theory Modeling Studies on the Optical Properties of Carbon Nanodots
... Figure 4. Representative σ–π* transition (top) and π–π* transition (bottom) for the structure II. Yellow represents the wave function. Taken together, the abovementioned trends suggest the following behavior: as ...
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Shear-induced distortion of intramolecular and intermolecular correlations in liquids: Time-dependent density-functional theory
... By allowing for an intramolecular distortion we show quan- titatively that a molecule itself is distorted just like intermo- lecular correlations. It would be interesting if one could ob- serve such distortion ...
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Double hybrids and time-dependent density functional theory: An implementation and benchmark on charge transfer excited states
... Overall when considering the overall performance of PBE-QIDH, this functional not only shows a very small MAD with respect to solution data (0.14 eV), comparable to that of the BNL functional (0.09 eV), ...
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Linear scaling time dependent density functional theory beyond the Tamm Dancoff approximation : obtaining efficiency and accuracy with in situ optimised local orbitals
... systems inaccessible by conventional approaches. II. THEORETICAL BACKGROUND In this section we briefly introduce the theoretical background of linear response TDDFT. We consider a Kohn-Sham system with ground-state ...
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University of Groningen. Time-dependent current-density-functional theory for molecules Faassen, Meta van
... purely time-dependent function, υ r,t ( ) ≠ ′ υ r,t ( ) + c t ( ) ...between time-dependent densities and potentials and a time-dependent density functional ...
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Absorption of DCM Dye in Ethanol: Experimental and Time Dependent Density Functional Study
... model time- dependent density functional theory (PCM-TD- DFT) ...vast functional benchmark has been performed to determine a suitable approach for determination of electronic ...
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Time-dependent density-functional study of the alignment-dependent ionization of acetylene and ethylene by strong laser pulses
... 2 Department of Physics, School of Science and Technology, Nazarbayev University, Astana 010000, Kazakhstan 3 Photonics Institute, Vienna University of Technology, A-1040 Vienna, Austria, EU (Received 17 November 2014; ...
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Evaluation of Spin-Orbit Couplings with Linear-Response Time-Dependent Density Functional Methods
... on time- dependent density functional theory (TDDFT), the Tamm-Dancoff approximation (TDA), and time-dependent density functional tight binding ...
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