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The magnetic properties of the transition metal monoxides MnO and NiO are investigated at equilibrium and under pressure via several advanced first-principles methods coupled with Heisenberg Hamiltonian MonteCarlo. The comparative…
Accuracy of the fixed-node diffusion Monte Carlo (FN-DMC) depends on the node location of the best available trial state $\Psi_T$. The practical FN-DMC approaches available for large systems rely on compact yet effective $\Psi_T$s…
Silica is an abundant component of the Earth whose crystalline polymorphs play key roles in its structure and dynamics. As the simplest silicates, understanding pure silica is a prerequisite to understanding the rocky part of the Earth, its…
This paper investigates Monte Carlo techniques for construction of compact wavefunctions for the internal atomic motion of the D3O+ ion. The polarization force field models of Stillinger, et al and of Ojamae, et al. were used. Initial pair…
Establishing the phase diagram of hydrogen is a major challenge for experimental and theoretical physics. Experiment alone cannot establish the atomic structure of solid hydrogen at high pressure, because hydrogen scatters X-rays only…
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…
The present work aims to study the effect of ion irradiation on structural and electrical properties and their correlation with the defects in Zn1-xMnxO type system. Zn1-xMnxO (x = 0.02, 0.04) samples have been synthesized by solid-state…
The article studies the different physical, vibrational, nonlinear optical, and thermodynamical properties of higher homologs 5O.m (m = 14,16) liquid crystalline compounds using density functional theory. The optimized structure of 5O.m (m=…
Recently, diluted Magnetic Semiconductors (DMS) doped with a small concentration of magnetic impurities, especially DMS doped with transition metal, inducing ferromagnetic DMSs have attracted a great interest. Using the Monte Carlo method…
Pseudobinary heterostructural alloys of ZnO with MgO or CdO are studied by composing the system locally of clusters with varying ratio of cations. We investigate fourfold (wurtzite structure) and sixfold (rocksalt structure) coordination of…
Using density functional theory (DFT) based electronic structure calculations, the effects of morphology of semiconducting nano structures on the magnetic interaction between two magnetic dopant atoms as well as a possibility of tuning band…
Providing highly simplified models of strongly correlated electronic systems that challenge {\it ab initio} calculations can serve as a valuable testing ground to improve these methods. In this study, we present a comprehensive study of the…
Warm dense matter (WDM) is an active field of research, with applications ranging from astrophysics to inertial confinement fusion. Ionization degree and continuum lowering are important quantities to understand how materials behave under…
Linear instability of high-speed boundary layers is routinely examined assuming quiescent edge conditions, without reference to the internal structure of shocks or to instabilities potentially generated in them. Our recent work has shown…
First-principles calculations based on density functional theory have been carried out to understand the mechanism of fabricating As-doped p-type ZnO semiconductors. It has been confirmed that AsZn-2VZn complex is the most plausible…
We present a detailed study of the dielectric response of ZnO using a combination of low-loss momentum-resolved electron energy-loss spectroscopy (EELS) and first-principles calculations at several levels of theory, from the independent…
Zirconia (ZrO2) is an important material with technological applications which are affected by point defect physics. Ab-initio calculations are performed to understand the structural and electronic properties of oxygen vacancies and…
We report a systematic study of the weak chemical bond between two benzene molecules. We first show that it is possible to obtain a very good description of the C_2 dimer and the benzene molecule, by using pseudopotentials for the…
Two first-principles simulation techniques, path integral Monte Carlo (PIMC) and density functional molecular dynamics (DFT-MD), are applied to study hot, dense helium in the density-temperature range of 0.387 - 5.35 g/cc and 500 K -…
In molecular simulations, efficient methods for investigating equilibration and slow relaxation in dense systems are crucial yet challenging. This study focuses on the diffusional characteristics of monodisperse hard disk systems at…