Related papers: Evaluation of modified Hantush's function
The subject of this study is the exchange-correlation-energy functional of reduced density matrix functional theory. Approximations of this functional are tested by applying them to the homogeneous electron gas. We find that two…
Geothermal heat, as renewable energy, shows great advantage with respect to its environmental impact due to its significantly lower CO2 emissions than conventional fossil fuel. Open and closed-loop geothermal heat pumps, which utilize…
We propose and analyze a new numerical method for computing the ground state of the modified Gross-Pitaevskii equation for modeling the Bose-Einstein condensate with a higher order interaction by adapting the density function formulation…
Damping in 2D and 3D dilute gases is investigated using both the hydrodynamical approach and the Hartree-Fock-Bogoliubov (HFB) approximation . We found that the both methods are good for the Beliaev damping at zero temperature and Landau…
In this work, we aim to develop a phase-field based lattice Boltzmann (LB) method for simulating two-phase electrohydrodynamics (EHD) flows, which allows for different properties (densities, viscosities, conductivity and permittivity) of…
Thermal energy storage (TES) is increasingly recognized as an essential component of efficient Combined Heat and Power (CHP), Concentrated Solar Power (CSP), Heating Ventilation and Air Conditioning (HVAC), and refrigeration as it reduces…
An enhanced static approximation for the electron self energy operator is proposed for efficient calculation of quasiparticle energies. Analysis of the static COHSEX approximation originally proposed by Hedin shows that most of the error…
To investigate the effect and ability of FACTS devices using the Fast and Flexible Holomorphic Embedding technique (FFHE), it is necessary to develop an embedded system for these devices. Therefore, this paper presents FFHE based embedded…
We present an implementation of the Heyd-Scuseria-Ernzerhof (HSE) hybrid functional within the full-potential linearized augmented-plane-wave (FLAPW) method. Pivotal to the HSE functional is the screened electron-electron interaction, which…
Quantum embedding based on the (one-electron reduced) density matrix is revisited by means of the unitary Householder transformation. While being exact and equivalent to (but formally simpler than) density matrix embedding theory (DMET) in…
A heat conduction problem is studied using extended hydrodynamic equations obtained from Enskog's equation for a simple case of two planar systems in contact through a porous wall. One of the systems is in equilibrium and the other one in a…
Variational algorithms have received significant attention in recent years due to their potential to solve practical problems using noisy intermediate-scale quantum (NISQ) devices. A fundamental step of these algorithms is the evaluation of…
Low accuracy of the Solvation Free Energy (SFE) calculation is a known problem of the numerical methods of the Integral Equation Theory of Liquids and the Classical Density Functional Theory (Classical DFT). Although functionals with…
We propose a way to improve energy density functionals (EDFs) in the density functional theory based on the combination of the inverse Kohn--Sham method and the density functional perturbation theory. Difference between the known EDF and…
A flux-splitting method is proposed for the hyperbolic-equation system (HES) of magnetized electron fluids in quasi-neutral plasmas. The numerical fluxes are split into four categories, which are computed by using an upwind method which…
Magnetohydrodynamics (MHD) describes the interaction between electrically conducting fluids and electromagnetic fields. We propose and analyze a symplectic, second-order algorithm for the evolutionary MHD system in Els\"asser variables. We…
Consider the motion of a thin layer of electrically conducting fluid, between two closely spaced parallel plates, in a classical Hele-Shaw geometry. Furthermore, let the system be immersed in a uniform external magnetic field (normal to the…
Density functionals with a range-separated treatment of the exchange energy are known to improve upon their semilocal forerunners and fixed-fraction hybrids. The conversion of a given semilocal functional into its short-range analog is not…
This article serves as a summary outlining the mathematical entropy analysis of the ideal magnetohydrodynamic (MHD) equations. We select the ideal MHD equations as they are particularly useful for mathematically modeling a wide variety of…
We propose a system-oriented basis-set design based on even-tempered basis functions to variationally encode electronic ground-state information into molecular orbitals. First, we introduce a reduced formalism of concentric even-tempered…