Related papers: Uncertainty Quantification for Materials Propertie…
The present work starts by providing a clear identification of correlations between critical parameters ($T_c$, $P_c$, $\rho_c$) and bulk quantities at zero temperature of relativistic mean-field models (RMF) presenting third and fourth…
Three body effects are studied for both asymmetric nuclear matter and pure neutron matter to calculate the nuclear Equation of State . The Brueckner Hartree Fock approximation is used using CD Bonn B and Argonne V18 potentials. A two body…
Data science and informatics tools have been proliferating recently within the computational materials science and catalysis fields. This proliferation has spurned the creation of various frameworks for automated materials screening,…
The present paper extends to clusters of galaxies the study of Del Popolo (2012), concerning how the baryon-dark matter (DM) interplay shapes the density profile of dwarf galaxies. Cluster density profiles are determined taking into account…
Despite recent advances and focus on rigorous uncertainty quantification for microscopic models of quantum many-body systems, the uncertainty on the dynamics of those systems has been under-explored. To address this, we have used…
The predictive accuracy of density functional theory (DFT) for alloy formation enthalpies is often limited by intrinsic energy resolution errors, particularly in ternary phase stability calculations. In this work, we present a machine…
The accuracy of the training data limits the accuracy of bulk properties from machine-learned potentials. For example, hybrid functionals or wave-function-based quantum chemical methods are readily available for cluster data but effectively…
A simple and efficient method to treat nuclear pairing correlations within a simple Hartree-Fock--plus-BCS description is proposed and discussed. It relies on the fact that the intensity of pairing correlations depends crucially on level…
In the framework of quantum thermodynamics, we propose a method to quantitatively describe thermodynamic quantities for out-of-equilibrium interacting many-body systems. The method is articulated in various approximation protocols which…
Understanding the relationship between microscopic structure and macroscopic thermodynamic properties is a central challenge in the study of complex fluids. The Kirkwood-Buff (KB) theory offers an elegant and powerful framework for bridging…
Shape restriction, like monotonicity or convexity, imposed on a function of interest, such as a regression or density function, allows for its estimation without smoothness assumptions. The concept of $k$-monotonicity encompasses a family…
A study of parameter sensitivity of nuclear energy density functionals, initiated in the first part of this work \cite{NV.16}, is extended by the inclusion of data on ground-state properties of finite nuclei in the application of the…
In the past decades many density-functional theory methods and codes adopting periodic boundary conditions have been developed and are now extensively used in condensed matter physics and materials science research. Only in 2016, however,…
Accurate prediction of the thermal and electrical conductivities of materials under extremely high temperatures is essential in high-energy-density physics. These properties govern processes such as stellar core dynamics, planetary magnetic…
Electronic density of states (DOS) is a key factor in condensed matter physics and material science that determines the properties of metals. First-principles density-functional theory (DFT) calculations have typically been used to obtain…
In this work we analyze two classes of Density-Estimation techniques which can be used to consistently couple different kinetic models of the plasma-material interface, intended as the region of plasma immediately interacting with the first…
Using conceptually and procedurally consistent density functional theory (DFT) calculations with an advanced meta-GGA exchange-correlation functional in ab initio molecular dynamics simulations, we determine the insulator-metal transition…
Density Functional Theory (DFT) calculations are being routinely used to identify new material candidates that approach activity near fundamental limits imposed by thermodynamics or scaling relations. DFT calculations have finite…
We study the Fourier coefficients b(k,T) of the net baryon number density in strongly interacting matter at finite temperature. We show that singularities in the complex chemical potential plane connected with phase transitions are…
Density functional theory (DFT), one of the most widely utilized methods available to computational chemistry, fails to describe systems with statically correlated electrons. To address this shortcoming, in previous work we transformed DFT…