Related papers: Fermi-L\"owdin orbital self-interaction correction…
The relativistic nuclear recoil, higher-order interelectronic-interaction, and screened QED corrections to the transition energies in Li-like ions are evaluated. The calculation of the relativistic recoil effect is performed to all orders…
Efficient frequency-domain Full Waveform Inversion (FWI) of long-offset node data can be designed with a few discrete frequencies hence allowing for compact volume of data to be managed. Moreover, attenuation effects can be…
We demonstrate that strong inter-orbital interaction is very efficient to achieve superconductivity due to magnetic fluctuations in the iron pnictides. Fermi surface states that are coupled by the antiferromagnetic wave vector are often of…
We propose a discrete lattice version of the Fokker-Planck kinetic equation along lines similar to the Lattice-Boltzmann scheme. Our work extends an earlier one-dimensional formulation to arbitrary spatial dimension $D$. A generalized…
We develop an efficient algorithm, coordinate descent FCI (CDFCI), for the electronic structure ground state calculation in the configuration interaction framework. CDFCI solves an unconstrained non-convex optimization problem, which is a…
It has recently been shown that the SOiCI approach [J. Phys.: Condens. Matter 34 (2022) 224007], in conjunction with the spin-separated exact two-component relativistic Hamiltonian, can provide very accurate fine structures of systems…
The calculation of self-energy corrections to the electron bands of a metal requires the evaluation of the intraband contribution to the polarizability in the small-q limit. When neglected, as in standard GW codes for semiconductors and…
We recently derived the unified continuum and variational multiscale formulation for fluid-structure interaction (FSI) using the Gibbs free energy. Restricting our attention to vascular FSI, we now reduce this arbitrary Lagrangian-Eulerian…
Very recently the Wood-Saxon (WS) type interaction in the single-folding potential approach are constructed to simulate the $ \phi{\text -}\alpha $ potentials. One set of the $ \phi{\text -}\alpha $ potentials are based on the first…
Recently, we have demonstrated that the problems finding a suitable adiabatic approximation in time-dependent one-body reduced density matrix functional theory can be remedied by introducing an additional degree of freedom to describe the…
The route to reliable quantum nanoelectronic devices hinges on precise control of the electrostatic environment. For this reason, accurate methods for electrostatic simulations are essential in the design process. The most widespread…
We study the inverse problem of tuning interaction parameters between charged colloidal particles interacting with a hard-core repulsive Yukawa potential, so that they assemble into specified crystal structures. Here, we target the…
We consider a particle trapped by a generic external potential and under the influence of a quantum-thermal Ohmic bath. Starting from the Langevin equation, we derive the corresponding Schwinger-Keldysh action. Then, within the…
The theoretical need to study the properties of the Fe-based high-T_c superconductors with reliable many-body techniques requires us to determine the minimum number of orbital degrees of freedom that will capture the physics of these…
This paper outlines an energy-minimization finite-element approach to the modeling of equilibrium configurations for nematic liquid crystals in the presence of internal and external electric fields. The method targets minimization of system…
We develop a three-dimensional Eulerian framework to simulate fluid-structure interaction (FSI) problems on a fixed Cartesian grid using the geometric volume-of-fluid (VOF) method. The coupled problem involves incompressible flow and…
The optimized-effective-potential (OEP) method is a special technique to construct local Kohn-Sham potentials from general orbital-dependent energy functionals. In a recent publication [M. Betzinger, C. Friedrich, S. Bl\"ugel, A. G\"orling,…
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…
In this article, we formulate a monolithic optimal control method for general time-dependent Fluid-Structure Interaction (FSI) systems with large solid deformation. We consider a displacement-tracking type of objective with a constraint of…
Finding the ground state of a fermionic Hamiltonian using quantum Monte Carlo is a very difficult problem, due to the Fermi sign problem. While still scaling exponentially, full configuration-interaction Monte Carlo (FCI-QMC) mitigates some…