Related papers: A Crystallographic Metric for Continuous Quantific…
We work out the phase-space structure for a system of $n$ qubits. We replace the field of real numbers that label the axes of the continuous phase space by the finite field $\Gal{2^n}$ and investigate the geometrical structures compatible…
In exact density functional theory (DFT) the total ground-state energy is a series of linear segments between integer electron points, a condition known as "piecewise linearity". Deviation from this condition is indicative of poor…
The design of a metric between probability distributions is a longstanding problem motivated by numerous applications in Machine Learning. Focusing on continuous probability distributions on the Euclidean space $\mathbb{R}^d$, we introduce…
The point group symmetry of materials is closely related to their physical properties and quite important for material modeling. However, superlattice materials have more complex symmetry conditions than crystals due to their multilevel…
The present article can be considered as a complement to the work P.R.D 93, 045002 (2016) where an nonperturbative approach to QED with x-electric critical potential steps was developed. In the beginning we study conditions when in- and…
We present results of a two-scale model of disordered cellular materials where we describe the microstructure in an idealized manner using a beam network model and then make a transition to a Cosserat-type continuum model describing the…
We present a coupled atomistic-continuum method for the modeling of defects and interface dynamics of crystalline materials. The method uses atomistic models such as molecular dynamics near defects and interfaces, and continuum models away…
We present a new variational model for computing the electronic first-order density matrix of a crystalline material in presence of a local defect. A natural way to obtain variational discretizations of this model is to expand the…
Evolutionary crystal structure prediction proved to be a powerful approach for studying a wide range of materials. Here, we present a specifically designed algorithm for the prediction of the structure of complex crystals consisting of…
By coupling with a qubit, we demonstrate that qubit decoherence can unambiguously detect the occurrence of ground-state degeneracy in many-body systems. We first demonstrate universality using the two-band model. Consequently, several…
A micromorphic computational homogenization framework has recently been developed to deal with materials showing long-range correlated interactions, i.e. displaying patterning modes. Typical examples of such materials are elastomeric…
The atomic-level structure of bulk metallic glasses is a key determinant of their properties. An accurate representation of amorphous systems in computational studies has traditionally required large supercells that are unfortunately…
Intermetallics, which encompass a wide range of compounds, often exhibit similar or closely related crystal structures, resulting in various intermetallic systems with structurally derivative phases. This study examines the hypothesis that…
We extend density matrix embedding theory to periodic systems, resulting in an electronic band structure method for solid-state materials. The electron correlation can be captured by means of a local impurity model using various choices of…
This work builds a unified framework for the study of quadratic form distance measures as they are used in assessing the goodness of fit of models. Many important procedures have this structure, but the theory for these methods is dispersed…
A rigorous homogenization theory is derived to describe the effective admittivity of cell suspensions. A new formula is reported for dilute cases that gives the frequency-dependent effective admittivity with respect to the membrane…
The phase behavior of hard superballs is examined using molecular dynamics within a deformable periodic simulation box. A superball's interior is defined by the inequality $|x|^{2q} + |y|^{2q} + |z|^{2q} \leq 1$, which provides a versatile…
The transition between distinct phases of matter is characterized by the nature of fluctuations near the critical point. We demonstrate that noise spectroscopy can not only diagnose the presence of a phase transition, but can also determine…
Electric quadrupole (E2) matrix elements provide a measure of nuclear deformation and related collective structure. Ground-state quadrupole moments in particular are known to high precision in many p-shell nuclei. While the experimental…
The critical value of the atom-field coupling strength for a finite number of atoms is deter- mined by means of both, semiclassical and exact solutions. In the semiclassical approach we use a variational procedure with coherent and…