Related papers: Optimizing Conical Intersections Without Explicit …
This paper compares the performance of seven different element agglomeration algorithms on unstructured triangular/tetrahedral meshes when used as part of a geometric multigrid. Five of these algorithms come from the literature on AMGe…
Modeling contact mechanics with high contrast coefficients presents significant mathematical and computational challenges, especially in achieving strongly symmetric stress approximations for mixed formulations. Due to the inherent…
To determine the energy dependence of fusion cross sections at extremely low energies is crucial for various astrophysical processes. In the previous study by Jiang et al. [Phys. Rev. C75, 015803 (2007)], it was concluded that fusion cross…
Objective. Many electroencephalogram (EEG)-based brain-computer interface (BCI) systems use a large amount of channels for higher performance, which is time-consuming to set up and inconvenient for practical applications. Finding an optimal…
We propose a new conceptual approach to reach unattained dissipative properties based on the friction of slender concentric sliding columns. We begin by searching for the optimal topology in the simplest telescopic system of two concentric…
We measure the low bias conductance of a series of substituted benzene diamine molecules while breaking a gold point contact in a solution of the molecules. Transport through these substituted benzenes is by means of nonresonant tunneling…
This thesis deals with shape optimization for contact mechanics. More specifically, the linear elasticity model is considered under the small deformations hypothesis, and the elastic body is assumed to be in contact (sliding or with Tresca…
We derive analytical nuclear gradients for state-averaged orbital-optimized configuration interaction singles (SACIS) and its spin-projected extension (SAECIS), enabling efficient geometry optimization and minimum-energy conical…
Density functional theory was used to study the nonmagnetic (NM) and ferromagnetic (FM) phases of face-centered cubic cerium. Functionals of four levels of approximations for the exchange-correlation energy were used: LDA, PBE, LDA/PBE+$U$,…
Urban intersections, merging roadways, roundabouts, and speed reduction zones along with the driver responses to various disturbances are the primary sources of bottlenecks in corridors that contribute to traffic congestion. The…
Molecular collisions can be studied at very low relative kinetic energies, in the milliKelvin range, by merging codirectional beams with much higher translational energies, extending even to the kiloKelvin range, provided that the beam…
Conical intersections serve as critical gateways in photochemical reactions, enabling rapid nonradiative transitions between potential energy surfaces that underpin fundamental processes such as photosynthesis or vision. Their calculation…
In diffusion Monte Carlo (DMC) methods, the nodes (or zeroes) of the trial wave function dictate the magnitude of the fixed-node (FN) error. Within standard DMC implementations, they emanate from short multideterminant expansions,…
We propose the Compact Coupling Interface Method (CCIM), a finite difference method capable of obtaining second-order accurate approximations of not only solution values but their gradients, for elliptic complex interface problems with…
We derive formulae for the electrostatic interaction between two long, rigid macromolecules that may have arbitrary surface charge patterns and cross at an arbitrary interaxial angle. We calculate the dependence of the interaction energy on…
In this paper, we report large-scale configuration interaction (CI) calculations of linear optical absorption spectra of various isomers of magnesium clusters Mg$_{n}$ (n=2--5), corresponding to valence transitions. Geometry optimization of…
In single-junction photovoltaic (PV) devices, the maximum achievable power conversion efficiency (PCE) is mainly limited by thermalization and transmission losses, because polychromatic solar irradiation cannot be matched to a single…
There are several applications in computational biophysics which require the optimization of discrete interacting states; e.g., amino acid titration states, ligand oxidation states, or discrete rotamer angles. Such optimization can be very…
We report no-core solutions for properties of light nuclei with three different approaches in order to assess the accuracy and convergence rates of each method. Full configuration interaction (FCI), Monte Carlo shell model (MCSM) and no…
While well-known methods to list the intersections of either a list of segments or a complex polygon aim at achieving optimal time-complexity they often do so at the cost of memory comsumption and complex code. Real-life software…