Related papers: First-principles Calculation of the Formation Ener…
We derive a closed-form combinatorial expression for the number of states in canonical systems with discrete energy levels. The expression results from the exact low-temperature power series expansion of the partition function. The approach…
We report ab initio density functional calculations of the structural and magnetic properties, and the electronic structure of CrAs. To simulate the observed pressure-driven experimental results, we perform our analysis for different…
A detailed reexamination of the (110) surface structure of rutile TiO2 has been carried out using first-principles total-energy methods. This investigation is in response to a recent high-precision LEED-IV measurement revealing certain…
Starting from the recently derived expression for the chemical potential of the electron gas on a 1D lattice,and a well known thermodynamical relation,we have derived the equation of state and the specific heat of the electron gas on a 1D…
Charge ordering (CO) is a phenomenon in which electrons in solids crystallize into a periodic pattern of charge-rich and charge-poor sites owing to strong electron correlations. This usually results in long-range order. In geometrically…
We review basic computational techniques for simulations of various magnetic properties of solids. Several applications to compute magnetic anisotropy energy, spin wave spectra, magnetic susceptibilities and temperature dependent…
We describe a first-principles statistical mechanics method to calculate the free energies of crystalline alloys that depend on temperature, composition, and strain. The approach relies on an extension of the alloy cluster expansion to…
In a recent Letter [T. Dornheim et al., Phys. Rev. Lett. 121, 255001 (2018)] we have presented the first ab initio results for the dynamic structure factor $S(\mathbf{q},\omega)$ of the uniform electron gas for conditions ranging from the…
We describe the ground- and excited-state electronic structure of bulk MnO and NiO, two prototypical correlated electron materials, using coupled cluster theory with single and double excitations (CCSD). As a corollary, this work also…
Phase diagrams for multi-component systems represent crucial information for understanding and designing materials but are very time consuming to assess experimentally. Computational modeling plays an increasingly important role in this…
Density matrix quantum Monte Carlo (DMQMC) is used to sample exact-on-average $N$-body density matrices for uniform electron gas systems of up to 10$^{124}$ matrix elements via a stochastic solution of the Bloch equation. The results of…
The calculation of the discrete atomistic energy of a crystal near the continuum limit encounters difficulties caused by the geometric discrepancy between the continuum region occupied by the body, and the discrete collection of lattice…
We investigate the accuracy of first-principles many-body theories at the nanoscale by comparing the low energy excitations of the carbon fullerenes C_20, C_24, C_50, C_60, C_70, and C_80 with experiment. Properties are calculated via the…
Preparation of solid solutions represents an effective means to improve the photocatalytic properties of semiconductor-based materials. Nevertheless, the effects of site-occupancy disorder on the mixing stability and electronic properties…
The kinetic energy is estimated for the ground-state of liquid $^3$He at equilibrium density. The obtained value for this quantity, $10.16\pm0.05$ K/atom at density $0.0163~\mbox{\AA}$, is in agreement with most of the experimental data…
A generic method to estimate the relative feasibility of formation of high entropy compounds in a single phase, directly from first principles, is developed. As a first step, the relative formation abilities of 56 multi-component, AO,…
The electronic structure of the lithium atom in a strong magnetic field 0 <= gamma <= 10 is investigated. Our computational approach is a full configuration interaction method based on a set of anisotropic Gaussian orbitals that is…
Calcite has recently attracted extensive research interest in fields ranging from geoscience to carbon dioxide removal. Although much effort has been made to study the (2x1) reconstruction of the most stable (104) surface, the origin of…
The electronic structure and magnetic properties of CaCr$\mathrm{O}_3$ have been calculated by two methods, including hybrid-exchange density-function theory and density-functional theory + $U$. The computed densities of states from both of…
In this work, I propose a statistical mechanical framework, for the evaluation of the free energy in molecular systems, by "deleting" all the molecules in a "single" step. The approach can be considered as the statistical mechanics…