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We present the Generalized Borel Transform (GBT). This new approach allows one to obtain approximate solutions of Laplace/Mellin transform valid in both, perturbative and non perturbative regimes. We compare the results provided by the GBT…
In a previous study, it was shown that the Generalized Uncertainty Principle (GUP) can be derived from non-extensive entropies, particularly those depending only on the probability, denoted as $S_\pm$ in the literature. This finding reveals…
The class of the Generalized Coherent Potential Approximations (GCPA) to the Density Functional Theory (DFT) is introduced within the Multiple Scattering Theory formalism for dealing with, ordered or disordered, metallic alloys. All GCPA…
The local thermodynamics of a system with long-range interactions in d dimensions is studied using the mean-field approximation. Long-range interactions are introduced through pair interaction potentials that decay as a power law in the…
Over many years, computational simulations based on Density Functional Theory (DFT) have been used extensively to study many different materials at the atomic scale. However, its application is restricted by system size, leaving a number of…
We have calculated the ground state electronic structure of He under pressure from 0 to 1500 GPa using both all-electron full-potential and pseudopotential methods based on the density functional theory (DFT). We find that throughout this…
We introduce machine-learned potentials for Ag-Pd to describe the energy of alloy configurations over a wide range of compositions. We compare two different approaches. Moment tensor potentials (MTP) are polynomial-like functions of…
The framework of generalized probabilistic theories (GPTs) is a popular approach for studying the physical foundations of quantum theory. The standard framework assumes the no-restriction hypothesis, in which the state space of a physical…
Due to efficient scaling with electron number N, density functional theory (DFT) is widely used for studies of large molecules and solids. Restriction of an exact mean-field theory to local potential functions has recently been questioned.…
The perturbation theory with a variational basis is constructed and analyzed.The generalized Gaussian effective potential is introduced and evaluated up to the second order for selfinteracting scalar fields in one and two spatial…
Local pseudopotential (LPP) is an important component of the orbital free density functional theory (OF-DFT), which is a promising large scale simulation method that can still maintain information of electron state in materials. Up to date,…
Within density-functional theory, perturbation theory~(PT) is the state-of-the-art formalism for assessing the response to homogeneous electric fields and the associated material properties, e.g., polarizabilities, dielectric constants, and…
The formalism of generalized probabilistic theories (GPTs) was originally developed as a way to characterize the landscape of conceivable physical theories. Thus, the GPT describing a given physical theory necessarily includes all…
In this paper, we apply multi-task Gaussian Process (MT-GP) to show that the adsorption energy of small adsorbates on transition metal surfaces can be modeled to a high level of fidelity using data from multiple sources, taking advantage of…
In this article, we derive a general form of local volume-averaging theory and apply it to a model of zinc-air conversion batteries. Volume-averaging techniques are frequently used for the macroscopic description of micro-porous electrodes.…
Machine learning driven interatomic potentials, including Gaussian approximation potential (GAP) models, are emerging tools for atomistic simulations. Here, we address the methodological question of how one can fit GAP models that…
Clapeyron's Theorem in classical linear elasticity provides a way to explicitly express the energy stored in an equilibrium configuration in terms of the work of the forces applied on the boundary. We derive several new integral relations…
The flexibility of common generalized gradient approximation for the exchange-correlation energy is investigated by monitoring the equilibrium volume of transition metals. It is shown that no universal gradient-level approximation yielding…
Phononic properties are commonly studied by calculating force constants using the density functional theory (DFT) simulations. Although DFT simulations offer accurate estimations of phonon dispersion relations or thermal properties, but for…
In the development of equations of state for polyatomic molecules, thermodynamic perturbation theory (TPT) is widely used to calculate the change in free energy due to chain formation. TPT is a simplification of a more general and exact…