Thermal effects on lattice strain in hcp Fe under pressure

We compute the c/a lattice strain versus temperature for nonmagnetic hcp iron at high pressures using both first-principles linear response quasiharmonic calculations based on the full potential linear-muffin-tin-orbital (LMTO) method and the particle-in-cell (PIC) model for the vibrational partition function using a tight-binding total-energy method. The tight-binding model shows excellent agreement with the all-electron LMTO method. When hcp structure is stable, the calculated geometric mean frequency and Helmholtz free energy of hcp Fe from PIC and linear response lattice dynamics agree very well, as does the axial ratio as a function of temperature and pressure. On-site anharmonicity proves to be small up to the melting temperature, and PIC gives a good estimate of its sign and magnitude. At low pressures, hcp Fe becomes dynamically unstable at large c/a ratios, and the PIC model might fail where the structure approaches lattice instability. The PIC approximation describes well the vibrational behavior away from the instability, and thus is a reasonable approach to compute high temperature properties of materials. Our results show significant differences from earlier PIC studies, which gave much larger axial ratio increases with increasing temperature, or reported large differences between PIC and lattice dynamics results.Comment: 9 figure

First-principles thermal equation of state and thermoelasticity of hcp Fe at high pressures

We investigate the equation of state and elastic properties of hcp iron at high pressures and high temperatures using first principles linear response linear-muffin-tin-orbital method in the generalized-gradient approximation. We calculate the Helmholtz free energy as a function of volume, temperature, and volume-conserving strains, including the electronic excitation contributions from band structures and lattice vibrational contributions from quasi-harmonic lattice dynamics. We perform detailed investigations on the behavior of elastic moduli and equation of state properties as functions of temperature and pressure, including the pressure-volume equation of state, bulk modulus, the thermal expansion coefficient, the Gruneisen ratio, and the shock Hugoniot. Detailed comparison has been made with available experimental measurements and theoretical predictions.Comment: 33 pages, 12 figure

First-principles thermoelasticity of bcc iron under pressure

We investigate the elastic and isotropic aggregate properties of ferromagnetic bcc iron as a function of temperature and pressure by computing the Helmholtz free energies for the volume-conserving strained structures using the first-principles linear response linear-muffin-tin-orbital method and the generalized-gradient approximation. We include the electronic excitation contributions to the free energy from the band structures, and phonon contributions from quasi-harmonic lattice dynamics. We make detailed comparisons between our calculated elastic moduli and their temperature and pressure dependences with available experimental and theoretical data.Comment: 5 figures, 2 table

Pseudorandom Generators for Width-3 Branching Programs

We construct pseudorandom generators of seed length $\tilde{O}(\log(n)\cdot \log(1/\epsilon))$ that $\epsilon$-fool ordered read-once branching programs (ROBPs) of width $3$ and length $n$. For unordered ROBPs, we construct pseudorandom generators with seed length $\tilde{O}(\log(n) \cdot \mathrm{poly}(1/\epsilon))$. This is the first improvement for pseudorandom generators fooling width $3$ ROBPs since the work of Nisan [Combinatorica, 1992]. Our constructions are based on the `iterated milder restrictions' approach of Gopalan et al. [FOCS, 2012] (which further extends the Ajtai-Wigderson framework [FOCS, 1985]), combined with the INW-generator [STOC, 1994] at the last step (as analyzed by Braverman et al. [SICOMP, 2014]). For the unordered case, we combine iterated milder restrictions with the generator of Chattopadhyay et al. [CCC, 2018]. Two conceptual ideas that play an important role in our analysis are: (1) A relabeling technique allowing us to analyze a relabeled version of the given branching program, which turns out to be much easier. (2) Treating the number of colliding layers in a branching program as a progress measure and showing that it reduces significantly under pseudorandom restrictions. In addition, we achieve nearly optimal seed-length $\tilde{O}(\log(n/\epsilon))$ for the classes of: (1) read-once polynomials on $n$ variables, (2) locally-monotone ROBPs of length $n$ and width $3$ (generalizing read-once CNFs and DNFs), and (3) constant-width ROBPs of length $n$ having a layer of width $2$ in every consecutive $\mathrm{poly}\log(n)$ layers.Comment: 51 page

Comparing the Weighted Density Approximation with the LDA and GGA for Ground State Properties of Ferroelectric Perovskites

First-principles calculations within the weighted density approximation (WDA) were performed for ground state properties of ferroelectric perovskites PbTiO$_3$, BaTiO$_3$, SrTiO$_3$, KNbO$_3$ and KTaO$_3$. We used the plane-wave pseudopotential method, a pair distribution function $G$ based on the uniform electron gas, and shell partitioning. Comparing with the local density approximation (LDA) and the general gradient approximation (GGA), we found that the WDA significantly improves the equilibrium volume of these materials in cubic symmetry over both the LDA and GGA; Ferroelectric instabilities calculated by the WDA agree with the LDA and GGA very well; At the experimental ferroelectric lattice, optimized atom positions by the WDA are in good agreement with measured data; However the WDA overestimates the strain of tetragonal PbTiO$_3$ at experimental volume; The WDA overestimates the volume of fully relaxed structures, but the GGA results are even worse. Some calculations were also done with other models for $G$. It is found that a $G$ with longer range behavior yields improved relaxed structures. Possible avenues for improving the WDA are discussed.Comment: 19 pages, 3 figures, submitted to PR

Jet-like tunneling from a trapped vortex

We analyze the tunneling of vortex states from elliptically shaped traps. Using the hydrodynamic representation of the Gross-Pitaevskii (Nonlinear Schr\"odinger) equation, we derive analytically and demonstrate numerically a novel type of quantum fluid flow: a jet-like singularity formed by the interaction between the vortex and the nonhomogenous field. For strongly elongated traps, the ellipticity overwhelms the circular rotation, resulting in the ejection of field in narrow, well-defined directions. These jets can also be understood as a formation of caustics since they correspond to a convergence of trajectories starting from the top of the potential barrier and meeting at a certain point on the exit line. They will appear in any coherent wave system with angular momentum and non-circular symmetry, such as superfluids, Bose-Einstein condensates, and light.Comment: 4 pages, 4 figure