Related papers: A new methodology for the extraction of anharmonic…
We present a simple methodology to compute the spontaneous volume magnetostriction with first-principles calculations on the basis of the magnetoelastic energy. This method makes use of deformations of the unit cell only at the…
Nuclear lattice effective field theory (NLEFT) provides an efficient ab initio framework for computing low-lying states via imaginary-time projection. However, the extraction of unstable resonances, especially those with broad widths,…
A novel method for extracting physical parameters from experimental and simulation data is presented. The method is based on statistical concepts and it relies on Monte Carlo simulation techniques. It identifies and determines with maximal…
The following document presents some novel numerical methods valid for one and several variables, which using the fractional derivative, allow to find solutions for some non-linear systems in the complex space using real initial conditions.…
The variational stochastic self-consistent harmonic approximation is combined with the calculation of third-order anharmonic coefficients within density-functional perturbation theory and the "$2n+1$" theorem to calculate anharmonic…
A new method to extract the density of partition function zeroes (a continuous function) from their distribution for finite lattices (a discrete data set) is presented. This allows direct determination of the order and strength of phase…
Fermi Normal Coordinates (FNC) are a useful frame for isolating the locally observable, physical effects of a long-wavelength spacetime perturbation. Their cosmological application, however, is hampered by the fact that they are only valid…
The generic problem of extracting information on intrinsic particle properties from the whole class of interacting magnetic fine particle systems is a long standing and difficult inverse problem. As an example, the Switching Field…
We derive a new formulation to calculate the excess chemical potential of a fraction of $N_1$ particles interacting with $N_2$ particles of a different species. The excess chemical potential is calculated numerically from first principles…
Fundamental physical constants are determined from a collection of precision measurements of elementary particles, atoms and molecules. This is usually done under the assumption of the Standard Model~(SM) of particle physics. Allowing for…
It is known for quite some time that approximate density functional (ADF) theories fail disastrously when describing the dis-sociative symmetric radical cations R2+. Considering this dissociation limit, previous work has shown that…
The expression of the free energy density of a classical crystalline system as a gradient expansion in terms of a set of order parameters is developed using classical density functional theory. The goal here is to extend and complete an…
First principle band calculations based on local versions of density functional theory (DFT), together with results from nearly free-electron models, can describe many typical but unusual properties of the high-$T_C$ copper oxides. The…
In the analysis of High-Energy Physics data, it is frequently desired to separate resonant signals from a smooth, non-resonant background. This paper introduces a new technique - functional decomposition (FD) - to accomplish this task. It…
Understanding and predicting lattice dynamics in strongly anharmonic crystals is one of the long-standing challenges in condensed matter physics. Here we propose a first-principles method that gives accurate quasiparticle (QP) peaks of the…
Standard density functional approximations often give questionable results for odd-electron radical complexes, with the error typically attributed to self-interaction. In density corrected density functional theory (DC-DFT), certain classes…
Casimir effects manifests that, the two closely paralleled plates, generally produce a macroscopic attractive force due to the quantum vacuum fluctuations of the electromagnetic fields. The derivation of the force requires an {\it…
The self-consistent harmonic approximation is an effective harmonic theory to calculate the free energy of systems with strongly anharmonic atomic vibrations, and its stochastic implementation has proved to be an efficient method to study,…
We propose a novel approach to model amorphous materials using a first principles density functional method while simultaneously enforcing agreement with selected experimental data. We illustrate our method with applications to amorphous…
Extraction of harmonics of a given order from real trigonometric polynomials (signals) is one of the main problems in harmonic analysis. It has many applications in physics, radio and electrical engineering, in particular, in filtration of…