Related papers: Novel Approach to Structural Relaxation of Materia…
The structural relaxation of amorphous materials is described as arising from the superposition of elementary processes with varying activation energies. We show that it is possible to obtain the kinetic parameters of these processes from…
We present ab-initio calculations of the excited state properties of liquid water in the framework of Many-Body Green's function formalism. Snapshots taken from molecular dynamics simulations are used as input geometries to calculate…
The presence of solvent tunes many properties of a molecule, such as its ground and excited state geometry, dipole moment, excitation energy, and absorption spectrum. Because the energy of the system will vary depending on the solvent…
Using parameter values relevant to polyacetylene and its finite polyene analogs, we determine, via exact finite size diagonalization of a 1D Peierls-Hubbard model, the relaxed geometry and optical absorption spectra of several states of…
In this paper we develop a semi-analytical perturbation-theory approach to the calculation of the energy levels (binding energies) and wave functions of excitons in phosphorene. Our method gives both the exciton wave function in real and…
It is stated in the main in essence new approach to mechanics of the stressed state of the solid body from statistically isotropic material and the homogeneous liquid dynamics. The approach essence is in the detected property of the…
The recent experimental observation of dissipation-induced structural instability provides new opportunities for exploring the competition mechanism between stationary and nonstationary dynamics [Science 366, 1496 (2019)]. In that study,…
We present an approach to calculate the optical absorption spectra that combines the quasiparticle self-consistent GW method [Phys. Rev. B, 76 165106 (2007)] for the electronic structure with the solution of the ladder approximation to the…
We present a new method for extracting excited states from a single two-point correlation function calculated on the lattice. Our method simply combines the correlation function evaluated at different time slices so as to ``subtract'' the…
Twisted bilayers of two-dimensional (2D) materials have emerged as a highly tunable platform to study and engineer properties of excitons. However, the atomistic description of these properties has remained a significant challenge as a…
The Bethe-Salpeter Equation (BSE) can be applied to compute from first-principles optical spectra that include the effects of screened electron-hole interactions. As input, BSE calculations require single-particle states, quasiparticle…
Layered halide perovskites are solution-processed natural heterostructures where quantum and dielectric confinement effects down to the nanoscale strongly influence the optical properties, leading to stabilization of bound excitons.…
This paper describes a method to do ab initio molecular dynamics in electronically excited systems within the random phase approximation (RPA). Using a dynamical variational treatment of the RPA frequency, which corresponds to the…
The formation and disassociation of excitons plays a crucial role in any photovoltaic or photocatalytic application. However, excitonic effects are seldom considered in materials discovery studies due to the monumental computational cost…
We present a computational approach for exciton calculations in two-dimensional (2D) materials within the Bethe-Salpeter equation (BSE) framework, employing an atomistic description with point-like orbitals. Unlike widespread efficient…
We demonstrate that, rather than resorting to high-cost dynamic correlation methods, qualitative failures in excited-state potential energy surface predictions can often be remedied at no additional cost by ensuring that optimal molecular…
We present a many-body Bethe-Salpeter equation eigenstates based sum-over-states method to calculate the linear and nonlinear optical properties of solids. Excitonic and local field effects are included in the calculations. As applications,…
The bound electron-hole pairs known as excitons govern the optical properties of insulating solids. While their behavior in equilibrium is well-understood theoretically, the nonequilibrium regime at high excitation densities-where phenomena…
Structural mechanisms in disordered materials like amorphous semi-conductors and glasses can be explored with the activation-relaxation technique (ART). The application of a sequence of such mechanisms allows for the generation of…
Considering two-body integral equations we show how they can be dimensionally reduced by integrating exactly over the azimuthal angle of the intermediate momentum. Numerical solution of the resulting equation is feasible without employing a…