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We propose, on the basis of our first principles density functional based calculations, a new isomer of graphane, in which the C-H bonds of a hexagon alternate in 3-up, 3-down fashion on either side of the sheet. This 2D puckered structure…

The aim of this article is to assess the ability of chemical shift surfaces to provide structural information on conformational distributions of disaccharides in glassy solid state. The validity of the general method leading to a simulation…

The realization of the stable structure of Heusler compounds and the study of different properties is an important step for their potential application in spintronics and magnetoelectronic devices. In this paper, using the plane-wave…

We describe new non-supersymmetric conformal field theories in three and four dimensions, using the CFT/AdS correspondence. In order to believe in their existence at large N_c and strong 't Hooft coupling, we explicitly check the stability…

Interactions between negatively charged aluminosilicate species and positively charged metal cations are critical to many important engineering processes and applications, including sustainable cements and aluminosilicate glasses. In an…

Systematically studying the crystal, magnetic, and electronic structures of PuGa3 with density functional theory (DFT) reveals the entanglement of the three types of structure. Magnetic structure affects the energy more strongly than…

Self-consistent field theory (SCFT) is one of the most widely-used framework in studying the equilibrium phase behaviors of inhomogenous polymers. For liquid crystalline polymeric systems, the main numerical challenges of solving SCFT…

In this thesis we analyse three aspects of Conformal Field Theories (CFTs). First, we consider correlation functions of descendant states in two-dimensional CFTs. We discuss a recursive formula to calculate them and provide a computer…

Density functional theory (DFT), the most widely adopted method in modern computational chemistry, fails to describe accurately the electronic structure of strongly correlated systems. Here we show that DFT can be formally and practically…

The AdS/CFT correspondence is an exact duality between string theory in anti-de Sitter space and conformal field theories on its boundary. Inspired in this correspondence some relations between strings and non conformal field theories have…

Constrained density functional theory (cDFT) is a versatile electronic structure method that enables ground-state calculations to be performed subject to physical constraints. It thereby broadens their applicability and utility. Automated…

We resolve issues that have plagued reliable prediction of relative phase stability for solid-solutions and compounds. Due to its commercially important phase diagram, we showcase Al-Li system because historically density-functional theory…

In this thesis, the AdS/CFT correspondence is used as a tool to explore novel AdS$_5$ Supergravity backgrounds (containing five-dimensional Anti-de Sitter spacetime) and their dual (four dimensional) Conformal Field Theory descriptions. In…

The Work function (f)is fundamental for chemistry and electronics. Additionally, f can be used to examine the validity of the theoretical surfaces by comparing it with experimental f, even in the absence of long-range orders. In the…

In this work, we employ density functional theory (DFT) to explore the structure of boron clusters doped with two chromium atoms (B$_7$Cr$_2$). The results show that the most stable structure is a bipyramidal configuration formed by a B$_7$…

Equilibrium polyethylene crystal structure, cohesive energy, and elastic constants are calculated by density-functional theory applied with a recently proposed density functional (vdW-DF) for general geometries [Phys. Rev. Lett. 92, 246401…

The conformational space of the dimyristoyl phosphatidylcholine (DMPC) molecule has been studied using Density Functional Theory (DFT), augmented with a damped empirical dispersion energy term (DFT-D). Fourteen ground-state isomers have…

The AdS/CFT correspondence between string theory in AdS space and conformal field theories in physical space-time leads to an analytic, semi-classical model for strongly-coupled QCD which has scale invariance and dimensional counting at…

Density functional theory (DFT) underpins modern atomistic simulations of transition-metal surfaces. It can predict key properties linked to catalytic performance, such as adsorption energies and barrier heights, enabling new paradigms in…

Atomically precise metal nanoclusters bridge the molecular and bulk regimes, but designing bimetallic motifs with targeted stability and reactivity remains challenging. Here we combine density functional theory (DFT) and physics-grounded…