Related papers: Velocity-gauge real-time TDDFT within a numerical …

Linear-response time-dependent density functional theory (LR-TDDFT) for core level spectroscopy using standard local functionals suffers from self-interaction error and a lack of orbital relaxation upon creation of the core hole. As a…

To examine the applicability of the time-dependent density-functional theory (TDDFT) for treating the electron-nucleus coupling in excited states, we calculate the strength distribution associated with the pi-pi* transition in ethylene. The…

LDA+DMFT is a novel computational technique for ab initio investigations of real materials with strongly correlated electrons, such as transition metals and their oxides. It combines the strength of conventional band structure theory in the…

In traditional finite-temperature Kohn-Sham density functional theory (KSDFT), the well-known orbitals wall restricts the use of first-principles molecular dynamics methods at extremely high temperatures. However, stochastic density…

We extend the recently proposed thermally-assisted-occupation density functional theory (TAO-DFT) [J.-D. Chai, J. Chem. Phys. 136, 154104 (2012)] to generalized-gradient approximation (GGA) exchange-correlation density functionals. Relative…

An implementation of the generalized time-dependent generator coordinated method (TD-GCM) is developed, that can be applied to the dynamics of small- and large-amplitude collective motion of atomic nuclei. Both the generator states and…

Energy transfer processes from a high-intensity ultrashort laser pulse to electrons in simple dielectrics, silicon, diamond, and $\alpha$-quartz are theoretically investigated by first-principles calculations based on time-dependent density…

Linear-response time-dependent density functional theory (LR-TDDFT) simulations of disordered extended systems require averaging over different snapshots of ion configurations to minimize finite size effects due to the snapshot--dependence…

A lattice gas model is used to study the equilibrium properties and desorption kinetics of CO on Ru(0001). With interactions obtained from density functional theory (DFT) the phase diagram and temperature programmed desorption (TPD) spectra…

Despite the variety of available computational approaches, state-of-the-art methods for calculating excitation energies such as time-dependent density functional theory (TDDFT), are computationally demanding and thus limited to moderate…

A detailed account of the implementation of equations of the Relativistic Density Functional Theory (RDFT) using basis sets of APW/LAPW type with flexible extensions provided by local orbitals is given. Earlier discoveries of the importance…

The current generation of covariant mean-field models has had many successes in calculations of bulk observables for medium to heavy nuclei, but there remain many open questions. New challenges are confronted when trying to systematically…

We present the theoretical derivation and numerical implementation of the linear response equations for relativistic quantum electrodynamical density functional theory (QEDFT). In contrast to previous works based on the Pauli-Fierz…

A practical computational scheme based on time-dependent density functional theory (TDDFT) and ultrasoft pseudopotential (USPP) is developed to study electron dynamics in real time. A modified Crank-Nicolson time-stepping algorithm is…

We study state-of-the-art approaches for calculating x-ray Thomson scattering spectra from density functional theory molecular dynamics (DFT-MD) simulations based on a modified Chihara formula that expresses the inelastic contribution in…

Time-dependent quantum chemical methods coupled to Gaussian basis sets are gaining popularity in modeling the electron dynamics of atoms and molecules interacting with intense laser fields. Two approaches most widely used for this purpose,…

Stochastic and mixed stochastic-deterministic density functional theory (DFT) are promising new approaches for the calculation of the equation-of-state and transport properties in materials under extreme conditions. In the intermediate warm…

Orbital-free Density Functional Theory (OF-DFT) has been used when studying atoms, molecules and solids. In nuclear physics, there has been basically no application of OF-DFT so far, as the Density Functional Theory (DFT) has been widely…

The self consistent version of the density functional theory (DFT) is presented, which allows to calculate the ground state and dynamic properties of finite multi-electron systems such as atoms, molecules and clusters. The exact functional…

A fundamental assumption of the dynamical density functional theory (DDFT) of colloidal systems is that a grand-canonical free energy functional may be employed to generate the thermodynamic driving forces. Using one-dimensional hard-rods…