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Haptic-assisted virtual assembly and prototyping has seen significant attention over the past two decades. However, in spite of the appealing prospects, its adoption has been slower than expected. We identify the main roadblocks as the…
We calculate ab initio the gravitational potential energy per unit area for a gravitationally coupled multi-component galactic disk of stars and gas, which is given as the integration over vertical density distribution, vertical…
Nowadays pseudopotential density-functional theory calculations constitute the standard approach to tackle solid-state electronic problems. These rely on distributed pseudopotential tables that were built from all-electron atomic…
In a mean-field approximation within Kinetic Field Theory, it is possible to derive an accurate analytic expression for the power spectrum of present-day non-linear cosmic density fluctuations. It depends on the theory of gravity and the…
Ensemble Density Functional Theory (EDFT) is a generalization of ground-state Density Functional Theory (GS DFT), which is based on an exact formal theory of finite collections of a system's ground and excited states. EDFT in various forms…
In this paper the extension of the functional setting customarily adopted in General Relativity (GR) is considered. For this purpose, an explicit solution of the so-called Einstein's\ Teleparallel problem is sought. This is achieved by a…
The recently proposed Partition Theory (PT) [J.Phys.Chem.A 111, 2229 (2007)] is illustrated on a simple one-dimensional model of a heteronuclear diatomic molecule. It is shown that a sharp definition for the charge of molecular fragments…
A real-space formalism for density-functional perturbation theory (DFPT) is derived and applied for the computation of harmonic vibrational properties in molecules and solids. The practical implementation using numeric atom-centered…
We show that the Gaussian Approximation Potential machine learning framework can describe complex magnetic potential energy surfaces, taking ferromagnetic iron as a paradigmatic challenging case. The training database includes total…
We propose a method to evaluate the Gibbs free energy from constant-volume first-principles phonon calculations. The volume integral of the pressure is performed by determining the volume and the bulk modulus in equilibrium at finite…
The cluster perturbation theory (CPT) is one of the simplest but systematic quantum cluster approaches to lattice models of strongly correlated electrons with local interactions. By treating the inter-cluster potential, in addition to the…
Gravity inversion allows us to constrain the interior mass distribution of a planetary body using the observed shape, rotation, and gravity. Traditionally, techniques developed for gravity inversion can be divided into Monte Carlo methods,…
Modified gravity theories have been suggested to address the limitations of general relativity, each exhibiting differences, particularly in their strong-field limits. Nonetheless, there lacks effective means to distinguish or test these…
It is well known that in the gradient expansion approximation to density functional theory (DFT) the gradient and Laplacian of the density make interchangeable contributions to the exchange correlation (XC) energy. This is an arbitrary…
In the framework of density functional theory (DFT) simulations of molecules and materials, anharmonic terms of the potential energy surface are commonly computed numerically, with an associated cost that rapidly increases with the size of…
We present the spectral analysis of a one-dimensional Hubbard model with a parabolic potential, using a real-space cluster perturbation theory (rCPT) designed to study spatially inhomogeneous electron systems with strong correlation. It is…
These lecture notes provide a basic introduction to the framework of generalized probabilistic theories (GPTs) and a sketch of a reconstruction of quantum theory (QT) from simple operational principles. To build some intuition for how…
A possible notion of nonclassicality for single systems can be defined on the basis of the notion of memory cost of classically simulating probabilities observed in a temporal sequence of measurements. We further explore this idea in a…
A new scheme for constructing approximate effective electron potentials within density-functional theory is proposed. The scheme consists of calculating the effective potential for a series of reference systems, and then using these…
While traditional trial-and-error methods for designing amorphous alloys are costly and inefficient, machine learning approaches based solely on composition lack critical atomic structural information. Machine learning interatomic…