Related papers: Insight on Gaussian basis set truncation errors in…
We present a general-purpose machine learning Gaussian approximation potential (GAP) for iron that is applicable to all bulk crystal structures found experimentally under diverse thermodynamic conditions, as well as surfaces and…
We study the approximability of general convex sets in $\mathbb{R}^n$ by intersections of halfspaces, where the approximation quality is measured with respect to the standard Gaussian distribution $N(0,I_n)$ and the complexity of an…
We test the impact of some systematic errors in weak lensing magnification measurements with the COSMOS 30-band photo-$z$ Survey flux limited to $I_{auto}<25.0$ using correlations of both source galaxy counts and magnitudes. Systematic…
We develop a new ''core field structure'' (CFS) model to predict the magnetic field strength and magnetic field fluctuation profile of dense cores using gas kinematics. We use spatially resolved observations of the nonthermal velocity…
We investigate truncation schemes to reduce the computational cost of calculating correlations by the generator coordinate method based on mean-field wave functions. As our test nuclei, we take examples for which accurate calculations are…
Poisson-Boltzmann (PB) model is one of the most popular implicit solvent models in biophysical modeling and computation. The ability of providing accurate and reliable PB estimation of electrostatic solvation free energy, $\Delta…
In [27], we provided results on the $p$-modulus of the family of all bases of matroids and showed that it recovers various concepts in matroid theory, including strength, fractional arboricity, and principal partitions. In particular, the…
The beta decay of molecular tritium currently provides the highest sensitivity in laboratory-based neutrino mass measurements. The upcoming Karlsruhe Tritium Neutrino (KATRIN) experiment will improve the sensitivity to 0.2 eV, making a…
The effects of magnetic fields on Big Bang Nucleosynthesis(BBN) have been calculated, and the impact on the abundances of the light elements have been investigated numerically. An upper limit on the strength of primordial magnetic fields…
The Hellmann-Feynman (HF) theorem provides a way to compute forces directly from the electron density, enabling efficient force calculations for large systems through machine learning (ML) models for the electron density. The main issue…
We present selected results of our program to determine the masses, gauge couplings, and Yukawa couplings of the minimal supersymmetric model in a full one-loop calculation. We focus on the precise prediction of the strong coupling…
First principles calculations based on density functional theory are having an incerasing impact on our understanding of molecule-surface interactions. For example, calculations of the multi-dimensional potential energy surface have…
We have performed {\it ab initio} calculations for a series of energetic solids to explore their structural and electronic properties. To evaluate the ground state volume of these molecular solids, different dispersion correction methods…
Particle-in-Cell (PIC) simulations rely on accurate solutions of the electrostatic Poisson equation, yet accuracy often deteriorates near irregular Dirichlet boundaries on Cartesian meshes. While much research has addressed discretization…
We discuss the implications for short-baseline electron neutrino disappearance in the 3+1 mixing scheme of the recent Troitsk bounds on the mixing of a neutrino with mass between 2 and 100 eV. Considering the Troitsk data in combination…
The electronic structure of the ground and some excited states of neutral atoms with the nuclear charge numbers $1\leq Z \leq 10$ and their single positive ions are investigated by means of our 2D mesh Hartree-Fock method for strong…
We present accurate predictions of the effective Majorana mass $|m_{\beta\beta}|$ in neutrinoless double-$\beta$ decay in the standard case of $3\nu$ mixing and in the case of 3+1 neutrino mixing indicated by the reactor, Gallium and LSND…
We examine Gaussian-basis Monte Carlo method (GBMC) introduced by Corney and Drummond. This method is based on an expansion of the density-matrix operator rho by means of the coherent Gaussian-type operator basis Lambda and does not suffer…
Ab initio total energy calculations show that the antiferromagnetic (111) order is not the ground state for the ideal CuMnSb Heusler alloy in contrast to the results of neutron diffraction experiments. It is known, that Heusler alloys…
We introduce a new basis function (the spherical gaussian) for electronic structure calculations on spheres of any dimension $D$. We find \alert{general} expressions for the one- and two-electron integrals and propose an efficient…