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Within first-principles density functional theory (DFT) frameworks, accurate but fast prediction of electronic structures of nanoparticles (NPs) remains challenging. Herein, we propose a machine-learning architecture to rapidly but…

High-throughput computational screening has emerged as a critical component of materials discovery. Direct density functional theory (DFT) simulation of inorganic materials and molecular transition metal complexes is often used to describe…

We present a machine learning algorithm for the prediction of molecule properties inspired by ideas from density functional theory. Using Gaussian-type orbital functions, we create surrogate electronic densities of the molecule from which…

The presence of defects in the narrow-gap semiconductors GaSb and InSb affects their dopability and hence applicability for a range of optoelectronic applications. Here, we report hybrid density functional theory based calculations of the…

The high-frequency Raman-active phonon modes of metallic single-walled carbon nanotubes (SWNTs) are thought to be characterized by Kohn anomalies (KAs), which are expected to be modified by the doping-induced tuning of the Fermi energy…

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…

We report synthesis, structural, magnetic, specific heat and Density Functional Theory (DFT) studies on MgCNi3 superconductor. Polycrystalline MgCNi3 samples are synthesized through standard solid state reaction route and found to…

The properties of electrons in matter are of fundamental importance. They give rise to virtually all molecular and material properties and determine the physics at play in objects ranging from semiconductor devices to the interior of giant…

We discover many new crystalline solid materials with fast single crystal Li ion conductivity at room temperature, discovered through density functional theory simulations guided by machine learning-based methods. The discovery of new solid…

The journey of theoretical study on semiconductors is reviewed in a non-conventional way. We have started with the basic introduction of Hartree-Fock method and introduce the fundamentals of Density Functional Theory (DFT). From the oldest…

Charged point defects in materials are widely studied using Density Functional Theory (DFT) packages with periodic boundary conditions. The formation energy and defect level computed from these simulations need to be corrected to remove the…

A precise analysis of point defects in solids requires accurate molecular dynamics (MD) simulations of large-scale systems. However, ab initio MD simulations based on density functional theory (DFT) incur high computational cost, while…

Polarons are widespread in functional materials and are key to device performance in several technological applications. However, their effective impact on material behavior remains elusive, as condensed matter studies struggle to capture…

We study the dopant-induced inhomogeneity effect on the electronic properties of heavy fermionCeCoIn5using a combined approach of density functional theory (DFT) and dynamical mean-field theory (DMFT). The inhomogeneity of the hybridization…

Perovskite structured transition metal oxides are important technological materials for catalysis and solid oxide fuel cell applications. Their functionality often depends on oxygen diffusivity and mobility through complex oxide…

We present a first--principles density functional theory (DFT) study of transition metal (TM = Ti, Cr, Mn, Fe, Co, Ni) functionalized two--dimensional polyaramid (2DPA) to explore their structural, electronic, and magnetic properties.…

Machine Learning (ML) approximations to Density Functional Theory (DFT) potential energy surfaces (PESs) are showing great promise for reducing the computational cost of accurate molecular simulations, but at present they are not applicable…

Multireference density functional theory (MR-DFT) has been a pivotal method for studying nuclear low-lying states and neutrinoless double-beta ($0\nu\beta\beta$) decay. However, quantifying their theoretical uncertainties has been a…

Computational materials screening studies require fast calculation of the properties of thousands of materials. The calculations are often performed with Density Functional Theory (DFT), but the necessary computer time sets limitations for…

We apply Density Functional Theory (DFT) and the DFT+U technique to study the adsorption of transition metal porphine molecules on atomistically flat Au(111) surfaces. DFT calculations using the Perdew-Burke-Ernzerhof (PBE) exchange…