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Using density functional theory (DFT) we report results for the electronic structure and vibrational dynamics of hydrogenated {\beta} reconstructed Silicon Carbide (001) (3x2) surfaces with various levels of hydrogenation. These results…
Structural changes in REMnO3 (RE= Y, Ho, Lu) under high pressure were examined by synchrotron x-ray diffraction methods at room temperature. Compression occurs more readily in the ab plane than along the c-axis. Under hydrostatic pressure…
Tuning superconductivity in topological materials by means of chemical substitution, electrostatic gating, or pressure is thought to be an effective route towards realizing topological superconductivity with their inherent Majorana…
Based on density functional calculations we predict water ice to attain two new crystal structures with Pbca and Cmcm symmetry at 7.6 and 15.5 Mbar, respectively. The known high pressure ice phases VII, VIII, X, and Pbcm as well as the Pbca…
Layered $\alpha$-In$_2$Se$_3$has been studied using a concomitant in-situ synchrotron angle dispersive powder x-ray diffraction and Raman spectroscopy study in a diamond anvil cell up to 60+ GPa, at room temperature. Helium, that remains…
In this article, we report a fully ab initio variational Monte Carlo study of the linear, and periodic chain of Hydrogen atoms, a prototype system providing the simplest example of strong electronic correlation in low dimensions. In…
The article is devoted to numerical studies of atomic (metal) hydrogen with Path Integral Monte Carlo (PIMC) technique. The research is focused on the range of temperatures and densities where quantum statistics effects are crucial for…
We compute the electrical conductivity for liquid hydrogen at high pressure using quantum Monte Carlo. The method uses Coupled Electron-Ion Monte Carlo to generate configurations of liquid hydrogen. For each configuration correlated…
The paper establishes exact lower bound on the effective elastic energy of two-dimensional, three-material composite subjected to the homogeneous, anisotropic stress. It is assumed that the materials are mixed with given volume fractions…
We discuss the applicability of the pseudopotential-like self-interaction correction (pSIC) to the study of defect energetics and electronic structure of In2O3. Our results predict that substitutional (at oxygen sites) and interstitial (at…
The availability of accurate computational tools for modeling and simulation is vital to accelerate the discovery of materials capable of storing hydrogen (H2) under given parameters of pressure swing and temperature. Previously, we…
An efficient mixed deterministic/sparse-stochastic plane-wave approach is developed for bandstructure calculations of large supercell periodic generalized-Kohn-Sham density functional theory, for any hybrid-exchange density functional. The…
For Y$_2$C$_3$ with a superconducting critical temperature (T$_c$) $\sim$18 K, zone-center imaginary optical phonon modes have been found for the high-symmetry $I$-$43d$ structure due to C dimer wobbling motion and electronic instability…
We present the global phase diagram of the extended boson Hubbard model on a simple cubic lattice by quantum Monte Carlo simulation with worm update algorithm. Four kinds of phases are supported by this model, including superfluid,…
We present a hydro-geomechanical model for subsurface methane hydrate systems. Our model considers kinetic hydrate phase change and non-isothermal, multi-phase, multi-component flow in elastically deforming soils. The model accounts for the…
We revisit the pressure-induced metal-insulator-transition of solid hydrogen by means of variational quantum Monte Carlo simulations based on the antisymmetric shadow wave function. In order to facilitate studying the electronic structure…
H$_3$S is believed to the most possible high-temperature superconducting ($T_{\text{c}}$) phase of hydrogen sulfide at $\sim$200 GPa. It's isotope substitution of hydrogen (H) by deuterium (D), however, shows an anomalous $T_{\text{c}}$…
We have identified the ground state configurations of soft particles (interacting via inverse power potentials) confined between two hard, impenetrable walls. To this end we have used a highly reliable optimization scheme at {\it vanishing}…
This article presents a phenomenological dynamic phase transition theory -- modeling and analysis -- for liquid helium-3. We derived two new models, for liquid helium-3 with or without applied field, by introducing three wave functions and…
Due to its low atomic mass hydrogen is the most promising element to search for high-temperature phononic superconductors. However, metallic phases of hydrogen are only expected at extreme pressures (400 GPa or higher). The measurement of a…