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From relaxation simulations of decoration-based quasicrystal structure models using microscopically based interatomic pair potentials, we have calculated the (usually neglected) phonon-phason coupling constant. Its sign is opposite for the…
Principal component analysis (PCA) is a foundational tool in modern data analysis, and a crucial step in PCA is selecting the number of components to keep. However, classical selection methods (e.g., scree plots, parallel analysis, etc.)…
The mechanical response of intrinsically disordered proteins (IDPs) and polyampholyte (PA) chains is vital for understanding their biological functions and designing functional materials. We investigate the force-extension behavior of a PA…
Compositional data are multivariate observations that carry only relative information between components. Applying standard multivariate statistical methodology directly to analyze compositional data can lead to paradoxes and…
The effects of doping on the spectral properties of low doped systems are investigated by means of Coherent Potential Approximation to describe the distributed disorder induced by the impurities and Phonon-Phonon Non-Crossing Approximation…
The best 3-channel projectile-inelastic [H(1s)+Ps(1s,2s,2p)] close-coupling approximation (CCA) is performed for positronium (Ps) and hydrogen (H) collision considering both the atoms in ground states at the incident channel. The s-wave…
A series of weak-coupling perturbation theories which include the lowest-order vertex corrections are applied to the attractive Holstein model in infinite dimensions. The approximations are chosen to reproduce the iterated perturbation…
The ability to drive a system with an external input is a fundamental aspect of light-matter interaction. The coherent perfect absorption (CPA) phenomenon extends to the general multibeam interference phenomenology the well known critical…
Principal component analysis (PCA) is arguably the most widely used approach for large-dimensional factor analysis. While it is effective when the factors are sufficiently strong, it can be inconsistent when the factors are weak and/or the…
We propose a stable version of Principal Component Analysis (PCA) in the general framework of a separable Hilbert space. It consists in interpreting the projection on the first eigenvectors as a step function applied to the spectrum of the…
The quasi-harmonic approximation (QHA) is a powerful method that uses the volume dependence of non-interacting phonons to compute the free energy of materials at high pressures (P) and temperatures (T). However, anharmonicity, electronic…
In heavy-ion collisions, momentum-dependent pair correlations can be characterized by a principal component analysis (PCA), in which subleading modes are expected to reveal new information on flow fluctuations. However, we find that, as…
The phonon spectrum of the high-pressure simple cubic phase of calcium, in the harmonic approx- imation, shows imaginary branches that make it mechanically unstable. In this letter, the phonon spectrum is recalculated using…
A semi-microscopic approach, based on the continuum-random-phase Approximation (CRPA) method, is applied to describe the main properties (strength function, transition density, direct-nucleon-decay branching ratios) of the overtone of the…
Independent Component Analysis (ICA) is a dimensionality reduction technique that can boost efficiency of machine learning models that deal with probability density functions, e.g. Bayesian neural networks. Algorithms that implement…
For many years the Korringa-Kohn-Rostoker coherent-potential approximation (KKR-CPA) has been widely used to describe the electronic structure of disordered systems based upon a first-principles description of the crystal potential.…
This work reports a theoretical framework that combines the auxiliary coherent potential approximation (ACPA-DMFT) with dynamical mean-field theory to study strongly correlated and disordered electronic systems with both diagonal and…
This paper investigates the mobility of electrons scattering from the coupled system of electrons and longitudinal optical (LO) phonons in n-type GaAs. The Boltzmann equation is solved exactly for low electric fields by an iterative method,…
Principal Component Analysis (PCA) is a method for estimating a subspace given noisy samples. It is useful in a variety of problems ranging from dimensionality reduction to anomaly detection and the visualization of high dimensional data.…
We devise an efficient scheme to determine vibrational properties from Path Integral Molecular Dynamics (PIMD) simulations. The method is based on zero-time Kubo-transformed correlation functions and captures the anharmonicity of the…