Related papers: Communication: Charge-Population Based Dispersion …
We present an efficient and scalable computational approach for conducting projected population analysis from real-space finite-element (FE) based Kohn-Sham density functional theory calculations (DFT-FE). This work provides an important…
Scattering of light dark matter (LDM) particles with atomic electrons is studied in the context of effective field theory. Contact and long-range interactions between dark matter and an electron are both considered. A state-of-the-art…
A local approximation for dynamic polarizability leads to a nonlocal functional for the long-range dispersion interaction energy via an imaginary-frequency integral. We analyze several local polarizability approximations and argue that the…
The many-body dispersion (MBD) framework is a successful approach for modeling the long-range electronic correlation energy and optical response of systems with thousands of atoms. Inspired by field theory, here we develop a…
We present numerically exact energy estimates for two-dimensional electrons in a parabolic confinement. By application of an extension of the recently introduced many-body diffusion algorithm, the ground-state energies are simulated very…
The Many-Body Expansion (MBE) is a useful tool to simulate condensed phase chemical systems, often avoiding the steep computational cost of usual electronic structure methods. However, it often requires higher than 2-body terms to achieve…
We present an efficient perturbative method to obtain both static and dynamic polarizabilities and hyperpolarizabilities of complex electronic systems. This approach is based on the solution of a frequency dependent Sternheimer equation,…
Based on an approach recently proposed by us, simultaneous $\chi^{2}$-analyses are performed for elastic scattering, direct reaction (DR) and fusion cross sections data for the $^{6}$He+$^{209}$Bi system at near-Coulomb-barrier energies to…
Charged particle transport is an important energy transport mode in the combustion process of inertial confinement fusion plasma. On the one hand, charged particles inside the hot spot have a strong non-equilibrium effect, so it is…
Semi-empirical quantum models such as Density Functional Tight Binding (DFTB) are attractive methods for obtaining quantum simulation data at longer time and length scales than possible with standard approaches. However, application of…
The study of long-range interactions is increasingly becoming essential due to its various applications in cold atomic physics. These interactions can be conveniently expressed in terms of dispersion coefficients. In the present work,…
Noncovalent van der Waals (vdW) interactions are responsible for a wide range of phenomena in matter. Popular density-functional methods that treat vdW interactions use disparate physical models for these intricate forces, and as a result…
Molecular systems containing donor-bridge-acceptor sites or molecular antennas constitute promising candidates for organic photovoltaic device implementation. Photo-induced electron transfer in multi-chromophore molecular systems is defined…
We investigate the feasability of improving the semi-empirical density functional based tight-binding method (DFTB) through a general and transferable many-body repulsive potential for pure silicon using a common machine-learning framework.…
Static electric response properties of atoms and molecules are reported within the real-space Cartesian grid implementation of pseudopotential Kohn-Sham (KS) density functional theory (DFT). A detailed systematic investigation is made for a…
Electrostatic interactions fundamentally govern the structure, stability, and dynamics of charged (bio)matter, yet the impact of heterogeneous and anisotropic charge distributions on the behavior of protein solutions remains elusive. Here,…
We provide a tight-binding model parametrization for black phosphorus (BP) with an arbitrary number of layers. The model is derived from partially self-consistent $GW_0$ approach, where the screened Coulomb interaction $W_0$ is calculated…
Coulomb interactions that occur in electronic structure calculations are correlated by allowing basis function components of the interacting densities to polarize, thereby reducing the magnitude of the interaction. Exchange integrals of…
The ongoing depletion of fossil fuels has led to an intensive search for additional renewable energy sources. Solar-based technologies could provide sufficient energy to satisfy the global economic demands in the near future. Photovoltaic…
With the development of low order scaling methods for performing Kohn-Sham Density Functional Theory, it is now possible to perform fully quantum mechanical calculations of systems containing tens of thousands of atoms. However, with an…