Related papers: Combining linear interpolation with extrapolation …
Current state-of-the-art discrete optimization methods struggle behind when it comes to challenging contrast-enhancing discrete energies (i.e., favoring different labels for neighboring variables). This work suggests a multiscale approach…
Microscopic energy density functionals (EDF) have become a standard tool for nuclear structure calculations, providing an accurate global description of nuclear ground states and collective excitations. For spectroscopic applications this…
The Colle and Salvetti approach [Theoret. Chim. Acta, 37, 329 (1975)] to the calculation of the correlation energy of a system is modified in order to explicitly include into the theory the kinetic contribution to the correlation energy.…
Interlayer exciton diffusion is studied in atomically-reconstructed MoSe2/WSe2 heterobilayers with suppressed disorder. Local atomic registry is confirmed by characteristic optical absorption, circularly-polarized photoluminescence, and…
Motivated by the considerable importance of material properties in modern condensed matter physics research, and using techniques of the $N_{e}$ -electron systems in terms of the electron density $n_{\sigma e}\left( r\right) $ needed to…
Born-Oppenheimer Molecular Dynamics (BOMD) is a powerful but expensive technique. The main bottleneck in a density functional theory bomd calculation is the solution to the Kohn-Sham (KS) equations, that requires an iterative procedure that…
We theoretically clarify the functional form to be used in $t \to 0$ extrapolation in the small flow time expansion (SF$t$X) method for the energy-momentum tensor (EMT), which facilitates lattice simulation of the EMT based on the gradient…
Ultrahigh rate performance of active particles used in lithium-ion battery electrodes has been revealed by single-particle measurements, which indicates a huge potential for developing high-power batteries. However, the charging/discharging…
Intramolecular symmetry-adapted perturbation theory (ISAPT) is a method to compute and decompose the noncovalent interaction energy between two molecular fragments A and B connected via a linker C. The existing ISAPT algorithm displays…
We compare the response of five different models of two interacting electrons in a quantum dot to an external short lived radial excitation that is strong enough to excite the system well beyond the linear response regime. The models…
The recently developed energy conserving semi-implicit method (ECsim) for PIC simulation is applied to multiple scale problems where the electron-scale physics needs to be only partially retained and the interest is on the macroscopic or…
Accurate mass-interpolation and mass-asymptotic formulas are derived for one- and two-center three-body ions with unit charges. The derived formulas are applied to predict accurate numerical values of the total energies of the ground…
Finding a comprehensive and general description of the collective Lamb shift and cooperative broadening in a radiatively interacting system is a long-standing open question. Both energy levels and linewidth of individual atoms are modified…
We present an accurate local density-functional for electronic-structure calculations within the density functional theory (DFT). The functional is derived by analyzing the structure of the standard perturbative expansion of the correlation…
We study the energy distribution in the extended resonant level model at equilibrium. Previous investigations [Phys. Rev. B {\bf 89}, 161306 (2014), Phys. Rev. B {\bf 93}, 115318 (2016)] have found, for a resonant electronic level…
The problem of calculating the electron-positively charged particle correlation energy poses a challenge in the field of quantum chemistry beyond the adiabatic approximation. In this study, a toy model called Exotic Harmonium is developed…
In a recent Letter, Dornheim et al. [PRL 125, 085001 (2020)] have investigated the nonlinear density response of the uniform electron gas in the warm dense matter regime. More specifically, they have studied the cubic response function at…
Within the framework of Fermionic Molecular Dynamics a method is developed to better account for long range tensor correlations in nuclei when working with a single Slater determinant. Single-particle states with mixed isospin and broken…
We identify a potential means to extract the $^{229g}$Th $\rightarrow$ $^{229m}$Th nuclear excitation energy from precision microwave spectroscopy of the $5F_{5/2,7/2}$ hyperfine manifolds in the ion $^{229g}$Th$^{3+}$. The hyperfine…
ariational implicit solvation models (VISM) have gained extensive popularity in the molecular-level solvation analysis of biological systems due to their cost-effectiveness and satisfactory accuracy. Central in the construction of VISM is…