Related papers: Transferability of self-energy correction in tight…
We present a multi-scale approach to efficiently embed an ab initio correlated chemical fragment described by its energy-weighted density matrices, and entangled with a wider mean-field many-electron system. This approach, first presented…
Energy beamforming (EB) is a key technique to enhance the efficiency of wireless power transfer (WPT). In this paper, we study the optimal EB under per-antenna power constraint (PAC) which is more practical than the conventional sum-power…
We consider a single user (SU) massive MIMO system with multiple antennas at the transmitter (base station) and a single antenna at the user terminal (UT). Taking transceiver power consumption into consideration, for a given spectral…
By introducing the self-energy density functionals for the dissipative interactions between the reduced system and its environment, we develop a time-dependent density-functional theory formalism based on an equation of motion for the…
Within exact electron density-functional theory, we investigate Kohn-Sham (KS) potentials, orbital energies, and non-interacting kinetic energies of the fractional ions of Li, C and F. We use quantum Monte Carlo densities as input, which…
Local electronic-structure methods in quantum chemistry operate on the ability to compress electron correlations more efficiently in a basis of spatially localized molecular orbitals than in a parent set of canonical orbitals. However, many…
The electronic energy band structure of strained and unstrained Si, Ge and SiGe alloys is examined in this work using thirty-level k.p analysis. The energy bands are at first obtained with ab initio calculations based on the…
Calculations in Kohn-Sham density functional theory crucially rely on high-quality approximations for the exchange-correlation (xc) functional. Standard local and semi-local approximations fail to predict the ionization potential (IP) and…
We develop a stochastic formulation of the optimally-tuned range-separated hybrid density functional theory which enables significant reduction of the computational effort and scaling of the non-local exchange operator at the price of…
We present a Kernel Ridge Regression (KRR) based supervised learning method combined with Genetic Algorithms (GAs) for the calculation of quasiparticle energies within Many-Body Green's Functions Theory. These energies representing…
Calculating charge transfer (CT) excitation energies with high accuracy and low computational cost is a challenging task. Kohn-Sham density functional theory (KS-DFT), due to its efficiency and accuracy, has achieved great success in…
Thermal rectification devices can be important for various thermal management applications. For oscillator chains, thermal rectification was observed when masses are distributed non-uniformly. Leaning on the importance of topological…
We calculate the exact Kohn-Sham (KS) scalar and vector potentials that reproduce, within current-density functional theory, the steady-state density and current density corresponding to an electron quasiparticle added to the ground state…
A potential for the vertex and self-energy correction is derived from the first-order Born theory. The inclusion of this potential in the Dirac equation, together with the Uehling potential for vacuum polarization, allows for a…
Starting with Hedins equations, simple expressions for the irreducible self-energy are derived. The derivation with vertex effects included in the self-energy results in a number of terms beyond GW such as second-order screened exchange…
The emergence of reconfigurable intelligent surfaces (RISs) enables us to establish programmable radio wave propagation that caters for wireless communications, via employing low-cost passive reflecting units. This work studies the…
Microscopic theory of the nonradiative energy transfer in a system of III-V semiconductor quantum dots is elaborated in our work. The energy transfer both due to direct Coulomb and due to exchange interactions between two quantum dots…
We present a density difference based analysis for a range of orbital--dependent Kohn--Sham functionals. Results for atoms, some members of the neon isoelectronic series and small molecules are reported and compared with ab initio…
Machine learning is used to generate empirical pseudopotentials that characterize the local screened interactions in the Kohn-Sham Hamiltonian. Our approach incorporates momentum-range-separated rotation-covariant descriptors to capture…
With the help of a multi-configurational Green's function approach we simulate single-electron Coulomb charging effects in gated ultimately scaled nanostructures which are beyond the scope of a selfconsistent mean-field description. From…