Related papers: Time-Dependent Local Density Approximation for Col…
We present analytical estimates and numerical calculations showing that the energy level density in open-shell atoms increases exponentially with increase of excitation energy. As an example, we use the relativistic Hartree-Fock and…
Adiabatic time-dependent density functional theory fails for excitations of a heteroatomic molecule composed of two open-shell fragments at large separation. Strong frequency-dependence of the exchange-correlation kernel is necessary for…
Background: Collective excitations of nuclei and their theoretical descriptions provide an insight into the structure of nuclei. Replacing traditional phenomenological interactions with unitarily transformed realistic nucleon-nucleon…
We introduce a generalization (gLDA) of the traditional Local Density Approximation (LDA) within density functional theory. The gLDA uses both the one-electron Seitz radius $\rs$ and a two-electron hole curvature parameter $\eta$ at each…
Excitation energies of light-emitting organic conjugated polymers have been investigated with time-dependent density functional theory (TDDFT) within the adiabatic approximation for the dynamical exchange-correlation potential. Our…
We derive a time-dependent density functional theory appropriate for calculating the near-edge X-ray absorption spectrum in molecules and condensed matter. The basic assumption is to increase the space of many-body wave functions from one…
The ion phase-space dynamics in the Coulomb explosion of very large ($\sim 10^6 - 10^7$ atoms) deuterium clusters can be tailored using two consecutive laser pulses with different intensities and an appropriate time delay. For suitable sets…
We report successful implementation of the time-dependent second-order many-body perturbation theory using optimized orthonormal orbital functions called time-dependent optimized second-order many-body perturbation theory [TD-OMP2] to reach…
Ultrafast electronic dynamics in solids lies at the core of modern condensed matter and materials physics. To build up a practical ab initio method for studying solids under photoexcitation, we develop a momentum-resolved real-time time…
The cluster-in-molecule (CIM) local correlation approach with an accurate distant pair correlation energy correction is presented. For large systems, the inclusion of distant pair correlation energies is essential for the accurate…
The typical medium dynamical cluster approximation (TMDCA) is reformulated in the language of multiple scattering theory to make possible first principles calculations of the electronic structure of substitutionally disordered alloys…
The correct identification of clusters is crucial for an accurate monitoring of the spread of a disease and also in many other natural, social and physical phenomena which exhibit an epidemic structure. Nevertheless, even when an accurate…
Multi-configuration range-separated density-functional theory is extended to the time-dependent regime. An exact variational formulation is derived. The approximation, which consists in combining a long-range…
We investigate transient nonlinear localization, namely the self-excitation of energy bursts in an atomic lattice at finite temperature. As a basic model we consider the diatomic Lennard-Jones chain. Numerical simulations suggest that the…
We present a novel energy-based localization procedure able to localize molecular orbitals into specific spatial regions. The method is applied to several cases including both conjugated and non-conjugated systems. The obtained localized…
The motion of electrons and ions in medium-sized rare gas clusters (1000 atoms) exposed to intense laser pulses is studied microscopically by means of classical molecular dynamics using a hierarchical tree code. Pulse parameters for optimum…
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…
Several perspectives of the cluster Gutzwiller method are briefly discussed. I show that the cluster mean-field method can be used for large inhomogeneous lattices, for computing local excitations, and for the time evolution of correlated…
The binding energies of n < 100 carbon clusters are calculated using the ab-initio density functional theory code Quantum Espresso. Carbon cluster geometries are determined using several levels of classical techniques and further refined…
Accurately calculating energies and atomic forces with linear-scaling methods is a crucial approach to accelerating and improving molecular dynamics simulations. In this paper, we introduce HamGNN-DM, a machine learning model designed to…