Related papers: Coordination corrected ab initio formation enthalp…
The computational design of materials with ionic bonds poses a critical challenge to thermodynamic modeling since density functional theory yields inaccurate predictions of their formation enthalpies. Progress requires leveraging physically…
Accurate thermodynamic stability predictions enable data-driven computational materials design. Standard density functional theory (DFT) approximations have limited accuracy with average errors of a few hundred meV/atom for ionic materials…
Density functional theory at finite temperatures often relies on the zero-temperature approximation, which uses a ground-state exchange-correlation functional with thermalized densities. This approach, however, neglects the explicit…
Charged point defects in materials are widely studied using Density Functional Theory (DFT) packages with periodic boundary conditions. The formation energy and defect level computed from these simulations need to be corrected to remove the…
Density functional theory (DFT)-based simulations of materials have first-principles accuracy, but are very computationally expensive. For simulating various properties of multi-component alloys, the cluster expansion (CE) technique has…
We assess the accuracy of common hybrid exchange-correlation (XC) functionals (PBE0, PBE0-1/3, HSE06, HSE03, and B3LYP) within Kohn-Sham density functional theory (KS-DFT) for the harmonically perturbed electron gas at parameters relevant…
Configurational entropy (CE) consists of a family of entropic measures of information used to describe the shape complexity of spatially-localized functions with respect to a set of parameters. We obtain the Differential Configurational…
We describe the method allowing quantitative interpretation of absorptive images of mixtures of BEC and thermal atoms which reduces possible systematic errors associated with evaluation of the contribution of each fraction. By using known…
The Bose-Einstein condensation (BEC) temperature $T_{c}$ of Cooper pairs (CPs) created from a very general interfermion interaction is determined for a {\it linear}, as well as the usual quadratic, energy {\it vs}% center-of-mass momentum…
We propose a multiconfigurational hybrid density-functional theory which rigorously combines a multiconfiguration self-consistent-field calculation with a density-functional approximation based on a linear decomposition of the…
We implement and benchmark the frozen core approximation, a technique commonly adopted in electronic structure theory to reduce the computational cost by means of mathematically fixing the chemically inactive core electron states. The…
The vibrational entropy of a solid at finite temperature is investigated from the perspective of information theory. Ab initio molecular dynamics (AIMD) simulations generate ensembles of atomic configurations at finite temperature from…
In this work, we report the results of \emph{ab initio} calculations of thermochemical properties of several compounds in the Fe-Nd, B-Nd and B-Fe-Nd systems. We have performed DFT+U calculations to compute the enthalpy of formation of the…
A thermodynamic model of formation of multi-component solid solutions as a thermodynamic mixture of their binary components, is proposed. There are obtained expressions for the effective temperature of the equilibrium state of the solid…
A two-dimensional (2D) assembly of noninteracting, temperature-dependent, pre-formed Cooper pairs in chemical/thermal equilibrium with unpaired fermions is examined in a binary boson-fermion statistical model as the Bose-Einstein…
Nonstoichiometric ceria(CeO$_{2-\delta}$) is a candidate reaction medium to facilitate two step water splitting cycles and generate hydrogen. Improving upon its thermodynamic suitability through doping requires an understanding of its…
In this paper for the first time we synthesized the compound BaCe0.7Nd0.2In0.1O2.85 by solid-state reaction. The phase has orthorhombic structure (space group Pmcn). We also measured the standard formation enthalpies of…
In this paper we develop a gapless theory of BEC which can be applied to both trapped and homogeneous gases at zero and finite temperature. The many-body Hamiltonian for the system is written in a form which is approximately quadratic with…
Constructed to satisfy all known exact constraints and appropriate norms for a semilocal density functional, the strongly constrained and appropriately normed (SCAN) meta-generalized gradient approximation functional has shown early promise…
The thermodynamic approach to density functional theory (DFT) is used to derive a versatile theoretical framework for the treatment of finite-temperature (and in the limit, zero temperature) Bose-Einstein condensates (BECs). The simplest…