Real-time time-dependent electronic structure theory
Real-time electronic structure methods provide an unprecedented view of electron dynamics
and ultrafast spectroscopy on the atto-and femtosecond time scale with vast potential to yield …
and ultrafast spectroscopy on the atto-and femtosecond time scale with vast potential to yield …
Electron-light interactions beyond the adiabatic approximation: recoil engineering and spectral interferometry
N Talebi - Advances in Physics: X, 2018 - Taylor & Francis
The adiabatic approximation has formed the basis for much of our understandings of the
interaction of light and electrons. The classical nonrecoil approximation or quantum …
interaction of light and electrons. The classical nonrecoil approximation or quantum …
Time-dependent density-functional theory in the projector augmented-wave method
We present the implementation of the time-dependent density-functional theory both in
linear-response and in time-propagation formalisms using the projector augmented-wave …
linear-response and in time-propagation formalisms using the projector augmented-wave …
[HTML][HTML] Turbo charging time-dependent density-functional theory with Lanczos chains
We introduce a new implementation of time-dependent density-functional theory which
allows the entire spectrum of a molecule or extended system to be computed with a …
allows the entire spectrum of a molecule or extended system to be computed with a …
First-principles calculations of x-ray absorption in a scheme based on ultrasoft pseudopotentials: From -quartz to high- compounds
We develop a first-principles scheme based on the continued-fraction approach and ultrasoft
pseudopotentials to calculate K-edge x-ray absorption spectra in solids, allowing such …
pseudopotentials to calculate K-edge x-ray absorption spectra in solids, allowing such …
turboTDDFT–A code for the simulation of molecular spectra using the Liouville–Lanczos approach to time-dependent density-functional perturbation theory
We introduce turboTDDFT, an implementation of the Liouville–Lanczos approach to
linearized time-dependent density-functional theory, designed to simulate the optical spectra …
linearized time-dependent density-functional theory, designed to simulate the optical spectra …
Simplest MOF units for effective photodriven hydrogen evolution reaction
Metal–organic frameworks (MOFs) combining the merits of both organic and inorganic
functional building structures are fundamentally important and can meet the requirement of …
functional building structures are fundamentally important and can meet the requirement of …
[BOOK][B] Multiscale modeling of complex molecular structure and dynamics with MBN explorer
MesoBioNano (MBN) Explorer is a multi-purpose software package for advanced multiscale
simulations of complex molecular structure and dynamics. It has many unique features and a …
simulations of complex molecular structure and dynamics. It has many unique features and a …
Photo-oxidation of water on defective hematite (0001)
Defects are unavoidable and usually originate exotic properties in realistic materials. One of
the most fundamental defect-induced properties of a solid surface is its reactivity to adsorbed …
the most fundamental defect-induced properties of a solid surface is its reactivity to adsorbed …
Multifunctional copper (I) coordination polymers with aromatic mono-and ditopic thioamides
Direct reactions under ambient conditions between CuX (X= Br, I) and thiobenzamide (TBA)
were carried out at different ratios, giving rise to the formation of a series of one-dimensional …
were carried out at different ratios, giving rise to the formation of a series of one-dimensional …