Related papers: Relation between ab initio molecular dynamics and …
I propose a simple and manageable method that allows for deriving coupling constants of model energy density functionals (EDFs) directly from ab initio calculations performed for finite fermion systems. A proof-of-principle application…
A general set of methods is presented for calculating chemical potentials in solid and liquid mixtures using {\em ab initio} techniques based on density functional theory (DFT). The methods are designed to give an {\em ab initio} approach…
The ground state geometries of some small clusters have been obtained via ab initio molecular dynamical simulations by employing density based energy functionals. The approximate kinetic energy functionals that have been employed are the…
Kohn-Sham density functional theory and plane wave basis set based ab initio molecular dynamics (AIMD) simulation is a powerful tool for studying complex reactions in solutions, such as electron transfer (ET) reactions involving…
The use of energy functionals based on density as the basic variable is advocated for ab initio molecular dynamics. It is demonstrated that the constraint of positivity of density can be incorporated easily by using square root density for…
We propose a first-principles time-dependent density functional theoretical (TDDFT) approach in momentum (P) space for quantitative study of electron transport in molecular devices under arbitrary biases. In this approach, the basic…
In this paper we investigate from first principles the effect of the electron-phonon interaction in two paradigmatic nanostructures: trans-polyacetylene and polyethylene. We found that the strong electron-phonon interaction leads to the…
We perform nonadiabatic simulations of warm dense aluminum based on the electron-force field (EFF) variant of wave-packet molecular dynamics. Comparison of the static ion-ion structure factor with density functional theory (DFT) is used to…
This paper presents a first-principles study of the Debye-Waller factor and the Debye temperature for amorphous silicon ($a$-Si) from lattice-dynamical calculations and direct molecular-dynamics simulations using density-functional theory…
While first-principles calculations of electrode-molecule binding play an indispensable role in obtaining atomic-level understanding in surface science and electrochemistry, a significant challenge remains because the adsorption energy is…
An ab initio equation of motion method is introduced to calculate the temperature-dependent mean square vibrational amplitudes which appear in the Debye-Waller factors in x-ray absorption, x-ray scattering, and related spectra. The approach…
The present document focuses on the theoretical foundations of the nuclear energy density functional (EDF) method. As such, it does not aim at reviewing the status of the field, at covering all possible ramifications of the approach or at…
Quantitative prediction of electronic properties in correlated materials requires simulations without empirical truncations and parameters. We present a method to achieve this goal through a new ab initio formulation of dynamical mean-field…
We show an $\textit{ab initio}$ construction of the energy density functional (EDF) for electron systems using the functional renormalization group. The correlation energies of the homogeneous electron gas given in our framework reproduce…
Using an accurate semi-analytic wavefunction for two electron atoms, we construct the external potential for varying strength of electron-electron (e-e) interaction. Using this potential we explicitly calculate the energy of their positive…
We present a full ab-inito description of the coupled out-of-equilibrium dynamics of photons, phonons, and electrons. In the present approach the quantised nature of the electromagnetic field as well as of the nuclear oscillations is fully…
The electron temperature dependent electron density of states, Fermi-Dirac distribution, and electron-phonon spectral function are computed as prerequisites before achieving effective electron-phonon coupling factor. The obtained coupling…
Ab initio molecular dynamics (AIMD) based on density functional theory (DFT) has become a workhorse for studying the structure, dynamics, and reactions in condensed matter systems. Currently, AIMD simulations are primarily carried out at…
The accurate simulation of complex biochemical phenomena has historically been hampered by the computational requirements of high-fidelity molecular-modeling techniques. Quantum mechanical methods, such as ab initio wave-function (WF)…
A benchmark ab initio and density functional (DFT) study has been carried out on the electron affinities of the first- and second-row atoms. The ab initio study involves basis sets of $spdfgh$ and $spdfghi$ quality, extrapolations to the…