Related papers: Ab initio based empirical potential applied to tun…
There are various types of motion of a heavy symmetric top like regular precession, cusp like motion, rise of the top, etc. One of the tools used to understand that motion is effective potential. The effective potential for a spinning heavy…
A new method for direct evaluation of both crystalline structure, bulk modulus B_0, and bulk-modulus pressure derivative B'_0 of solid materials with complex crystal structures is presented. The explicit and exact results presented here…
We propose a density functional to find the ground state energy and density of interacting particles, where both the density and the pair density can adjust in the presence of an inhomogeneous potential. As a proof of principle we formulate…
We define an effective potential describing all massless and massive modes in the supergravity limit of string/M theory compactification which is valid off-shell, i.e. without imposing the equations of motion. If we neglect the warp factor,…
A tight-binding model is fit to first-principles calculations for copper that include structures distorted according to elastic constants and high-symmetry phonon modes. With the resulting model the first-principles-based phonon dispersion…
We present a combined theoretical and experimental study of the high-pressure behavior of thallium. X-ray diffraction experiments have been carried out at room temperature up to 125 GPa using diamond-anvil cells, nearly doubling the…
Phonon-based approaches and molecular dynamics are widely established methods for gaining access to a temperature-dependent description of material properties. However, when a compound's phase space is vast, density-functional-theory-backed…
We investigate the effect of an applied electric potential on the mechanics of a coarse grained POPC bilayer under tension. The size and duration of our simulations allow for a detailed and accurate study of the fluctuations. Effects on the…
Motivated by the observation of the storage of excess elastic free energy - (prestress) -- in cross linked semiflexible networks, we consider the problem of the conformational statistics of a single semiflexible polymer in a quenched random…
We present a real-space formulation and implementation of Kohn-Sham Density Functional Theory suited to twisted geometries, and apply it to the study of torsional deformations of X (X = C, Si, Ge, Sn) nanotubes. Our formulation is based on…
Self-consistent mean-field methods with Skyrme-type effective interactions and semiclassical approximations, such as the Thomas-Fermi approach and its extensions are particularly well-suited for describing in a thermodynamically consistent…
The likelihood function is central to both frequentist and Bayesian formulations of parametric statistical inference, and large-sample approximations to the sampling distributions of estimators and test statistics, and to posterior…
Machine Learning (ML)-based force fields are attracting ever-increasing interest due to their capacity to span spatiotemporal scales of classical interatomic potentials at quantum-level accuracy. They can be trained based on high-fidelity…
A theory of flow stress (FS), reviewing and developing our research,e.g. arxiv:1803.08247;1908.09338, is proposed,including yield strength (YS) of PC materials for quasi-static plastic loading for grain of average size d in range…
A density-functional theory is developed based on the Maxwell--Schr\"odinger equation with an internal magnetic field in addition to the external electromagnetic potentials. The basic variables of this theory are the electron density and…
We calculate the energy deposition by very short laser pulses in SiO_2 (alpha-quartz) with a view to establishing systematics for predicting damage and nanoparticle production. The theoretical framework is time-dependent density functional…
To enable accurate molecular dynamics simulations of iron-chromium alloys with surfaces, we develop, based on density-functional-theory (DFT) calculations, a new interatomic Fe-Cr potential in the Tersoff formalism. Contrary to previous…
Phonons in solid materials can be understood as the Goldstone bosons of the spontaneously broken spacetime symmetries. As such their low energy dynamics are greatly constrained and can be captured by standard effective field theory (EFT)…
Searching for ambient-pressure conventional superconductors with critical temperatures (TC) higher than 40 K is a key challenge in the field of high-temperature superconductivity, mainly due to lack of efficient and effective models to…
Understanding the dynamics of magnetic vortices has emerged as an important challenge regarding the recent development of spin-torque vortex oscillators. Either micromagnetic simulations or the analytical Thiele equation approach are…