相关论文: Coordination corrected ab initio formation enthalp…
Realizing the potential for predictive density functional calculations of matter under extreme conditions depends crucially upon having an exchange-correlation (XC) free energy functional accurate over a wide range of state conditions.…
In this study Mo-Nb-Ta-W refractory high-entropy alloys (R-HEAs) have been studied for their phase stability for a wide temperature range (100 K to 2000 K). The equilibrium thermodynamic phases are determined by the changes in enthalpy and…
Conformal prediction (CP) provides a comprehensive framework to produce statistically rigorous uncertainty sets for black-box machine learning models. To further improve the efficiency of CP, conformal correction is proposed to fine-tune or…
Predicting nanoscale thermal transport in dielectrics requires models, such as the Boltzmann transport equation (BTE), that account for phonon boundary scattering in structures with complex geometries. Although the BTE has been validated…
We present a self-consistent theory for the thermodynamics of the BCS-BEC crossover in the normal and superfluid phase which is both conserving and gapless. It is based on the variational many-body formalism developed by Luttinger and Ward…
The study of defects in materials is of utmost importance for technological applications and the design of new materials. In this work, we analyze the performance of density functional approximations on two prototypical sets of defective…
Density functional theory (DFT) has been used to estimate vacancy formation enthalpy (H_fv) for a few transition metals like nickel (Ni) and copper (Cu). It is shown that, for these metals, H_fv is underestimated considerably by DFT. The…
We consider the identification of heterogeneous linear elastic moduli in the context of time-harmonic elastodynamics. This inverse problem is formulated as the minimization of the modified error in constitutive equation (MECE), an…
The present letter explores the electrocaloric effect (ECE) in the lead free oxide Ba0.8Ca0.2Ti0.95Ge0.05O3 ceramics (BCTG). The electrocaloric responsivity (dT/dE) was determined by two different methods using the Maxwell relationship…
We present the WCCR10 data set of ten ligand dissociation energies of large cationic transition metal complexes for the assessment of approximate exchange--correlation functionals. We analyze nine popular functionals, namely BP86, BP86-D3,…
Negative thermal expansion (NTE) - the phenomenon where some materials shrink rather than expand when heated - is both intriguing and useful, but remains poorly understood. Current understanding hinges on the role of specific vibrational…
This work explores the use of joint density-functional theory, a new form of density-functional theory for the ab initio description of electronic systems in thermodynamic equilibrium with a liquid environment, to describe electrochemical…
An exchange-correlation energy functional $ E_{\mathrm xc} $ and the resultant exchange-correlation potential $ v_{\mathrm xc}({\bf r}) $ in density-functional theory are proposed using orbital-dependent coupling-constant-averaged pair…
We describe the design and performance the calorimeter systems used in the ECCE detector design to achieve the overall performance specifications cost-effectively with careful consideration of appropriate technical and schedule risks. The…
Bose-Einstein condensation (BEC) of a noninteracting Bose gas of N particles in a two-dimensional box with Dirichlet boundary conditions is studied. Confirming previous work, we find that BEC occurs at finite N at low temperatures T without…
The phenomenon of orbital relaxation upon excitation of core electrons is a major problem in the linear-response treatment of core-hole spectroscopies. Rather than addressing relaxation through direct dynamical correlation of the excited…
Bose-Einstein condensation of a relativistic ideal Bose gas in a rectangular cavity is studied. Finite size corrections to the critical temperature are obtained by the heat kernel method. Using zeta-function regularization of one-loop…
The Fock exchange operator plays a central role in modern quantum chemistry. The large computational cost associated with the Fock exchange operator hinders Hartree-Fock calculations and Kohn-Sham density functional theory calculations with…
We study the spontaneous formation of defects in the order parameter of a trapped ultracold bosonic gas while crossing the critical temperature for Bose-Einstein Condensation (BEC) at different rates. The system has the shape of an…
The efficient and accurate simulation of material systems with defects using atomistic- to-continuum (a/c) coupling methods is a topic of considerable interest in the field of computational materials science. To achieve the desired balance…