Related papers: Coordination corrected ab initio formation enthalp…
This paper addresses the challenges of thermal sensor allocation and full-chip temperature reconstruction in multi-core systems by leveraging an entropy-based sensor placement strategy and an adaptive compressive sensing approach. By…
Local electronic-structure methods in quantum chemistry operate on the ability to compress electron correlations more efficiently in a basis of spatially localized molecular orbitals than in a parent set of canonical orbitals. However, many…
We compute thermal corrections to R\'enyi entropies of $d$ dimensional conformal field theories on spheres. Consider the $n$th R\'enyi entropy for a cap of opening angle $2 \theta$ on $S^{d-1}$. From a Boltzmann sum decomposition and the…
The performance of density functional theory (DFT) approximations for predicting materials thermodynamics is typically assessed by comparing calculated and experimentally determined enthalpies of formation from elemental phases, {\Delta}Hf.…
High entropy alloys (HEA) represent a class of materials with promising properties, such as high strength and ductility, radiation damage tolerance, etc. At the same time, a combinatorially large variety of compositions and a complex…
Due to its high energy efficiency and environmental friendliness, solid-state cooling based on the barocaloric (BC) effect represents a promising alternative to traditional refrigeration technologies relying on greenhouse gases. Plastic…
The causal entropy bound (CEB) is confronted with recent explicit entropy calculations in weakly and strongly coupled conformal field theories (CFTs) in arbitrary dimension $D$. For CFT's with a large number of fields, $N$, the CEB is found…
The in-plane coefficient of thermal expansion (CTE) for CdSe nanoplatelets with the zinc-blende structure containing from two to five monolayers is calculated from first principles within the quasiharmonic approximation. A comparison of the…
We report computational uncertainties in Boltzmann Transport Equation (BTE)-based lattice thermal conductivity prediction of 50 diverse semiconductors from the use of different BTE solvers (ShengBTE, Phono3Py, and in-house code) and…
The achievement of Bose-Einstein condensation (BEC) in ultracold vapors of alkali atoms has given enormous impulse to the theoretical and experimental study of dilute atomic gases in condensed quantum states inside magnetic traps and…
Using fluorite oxides as an example, this study broadens high-entropy ceramics (HECs) to compositionally-complex ceramics (CCCs) or multi-principal cation ceramics (MPCCs) to include medium-entropy and/or non-equimolar compositions. Nine…
By recognizing the vital importance of two-hole Cooper pairs (CPs) in addition to the usual two-electron ones in a strongly-interacting many-electron system, the concept of CPs was re-examined with striking conclusions. Based on this,…
A first-principles based methodology for efficiently and accurately finding thermodynamically stable and metastable atomic structures is introduced and benchmarked. The approach is demonstrated for gas-phase metal-oxide clusters in…
Continuously measured interacting quantum systems almost invariably heat, causing loss of quantum coherence. Here, we study Bose-Einstein condensates (BECs) subject to repeated weak measurement of the atomic density and describe several…
We performed density functional calculations to estimate the formation energies of intermetallic alloys. We used two semilocal approximations, the generalized gradient approximation (GGA) by Perdew-Burke-Ernzerhof (PBE) and the strongly…
Exact exchange contributions are known to crucially affect electronic states, which in turn govern covalent bond formation and breaking in chemical species. Empirically averaging the exact exchange admixture over compositional degrees of…
In analogy to the first law of thermodynamics, the increase in entanglement entropy $\delta S$ of a conformal field theory (CFT) is proportional to the increase in energy, $\delta E$, of the subsystem divided by an effective entanglement…
We calculate the pair correlation function of an interacting Bose gas in a harmonic trap directly via Path Integral Quantum Monte Carlo simulation for various temperatures and compare the numerical result with simple approximative…
Two new schemes for computing molecular total atomization energies (TAEs) and/or heats of formation ($\Delta H^\circ_f$) of first-and second-row compounds to very high accuracy are presented. The more affordable scheme, W1 (Weizmann-1)…
The exchange-correlation (XC) functional in density functional theory is used to approximate multi-electron interactions. A plethora of different functionals is available, but nearly all are based on the hierarchy of inputs commonly…