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Density functional theory (DFT) is the de facto approach for predicting self-consistent-field electronic structures of ground-state configurations of complex atoms, molecules, and solids and providing their property data for materials…
First-passage processes are pervasive across numerous scientific fields, yet a general framework for understanding their response to external perturbations remains elusive. While the fluctuation-dissipation theorem offers a complete linear…
Spin fluctuations have a substantial influence on the electron and lattice behaviors in magnetic materials, which, however, is difficult to be tracked properly by prevalent first-principles methods. We propose a versatile self-adaptive…
This article is part-I of a review of density-functional theory (DFT) that is the most widely used method for calculating electronic structure of materials. The accuracy and ease of numerical implementation of DFT methods has resulted in…
A density functional theory (DFT) framework is presented that links functional derivatives of free-energy functionals to non-linear static density response functions in quantum many-body systems. Within this framework, explicit expressions…
Electron dispersion forces play a crucial role in determining the structure and properties of biomolecules, molecular crystals and many other systems. However, an accurate description of dispersion is highly challenging, with the most…
This article reviews the current status of lattice-dynamical calculations in crystals, using density-functional perturbation theory, with emphasis on the plane-wave pseudo-potential method. Several specialized topics are treated, including…
Density Functional Theory (DFT) is one of the most widely used methods for "ab initio" calculations of the structure of atoms, molecules, crystals, surfaces, and their interactions. Unfortunately, the customary introduction to DFT is often…
Spin excitations play a fundamental role in understanding magnetic properties of materials, and have significant technological implications for magnonic devices. However, accurately modeling these in transition-metal and rare-earth…
We present a first-principles framework to extract deformation potentials in Silicon based on density-functional theory (DFT) and density-functional perturbation theory (DFPT). We compute the electronic band structures, phonon dispersion…
The knowledge of effective masses is a key ingredient to analyze numerous properties of semiconductors, like carrier mobilities, (magneto-)transport properties, or band extrema characteristics yielding carrier densities and density of…
We have developed and implemented a formalism for computing the structural response of a periodic insulating system to a homogeneous static electric field within density-functional perturbation theory (DFPT). We consider the thermodynamic…
Polarons are composite quasiparticles formed by excess charges and the accompanying lattice distortions in solids, and play a critical role in transport, optical, and catalytic properties of semiconductors and insulators. The standard…
Density functional theory (DFT) provides a theoretical framework for efficient and fairly accurate calculations of the electronic structure of molecules and crystals. The main features of density functional theory are described and DFT…
A first principles density functional based linear response theory (the so called Density Functional Perturbation theory \cite{dfpt}) has been combined separately with two recently developed formalism for a systematic study of the lattice…
Using density functional theory (DFT) and density functional perturbation theory (DFPT), the band structure, phonon dispersion and electron phonon coupling matrix were calculated for silicon (Si), diamond and cubic boron nitride (cBN). From…
The discovery of two-dimensional (2D) materials possessing switchable spontaneous polarization with atomic thickness opens up exciting opportunities to realize ultrathin, high-density electronic devices with potential applications ranging…
The methods of density-functional perturbation theory may be used to calculate various physical response properties of insulating crystals including elastic, dielectric, Born charge, and piezoelectric tensors. These and other important…
Physics-guided approaches offer a promising path toward accurate and generalisable impact identification in composite structures, especially when experimental data are sparse. This paper presents a hybrid framework for impact localisation…
Density Functional Resonance Theory (DFRT) is a complex-scaled version of ground-state Density Functional Theory (DFT) that allows one to calculate the resonance energies and lifetimes of metastable anions. In this formalism, the exact…