Related papers: Perturbation approach to ab initio effective mass …
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…
Perturbation theory with respect to the kinetic energy of the heavy component of a two-component quantum system is introduced. An effective Hamiltonian that is accurate to second order in the inverse heavy mass is derived. It contains a new…
We present in full detail a newly developed formalism enabling density functional perturbation theory (DFPT) calculations from a DFT+$U$ ground state. The implementation includes ultrasoft pseudopotentials and is valid for both insulating…
Within the framework of density functional perturbation theory (DFPT), we implement and test a novel "metric wave" response-function approach. It consists in the reformulation of an acoustic phonon perturbation in the curvilinear frame that…
A previously proposed non-canonical coupled-perturbed Kohn-Sham density functional theory (KS-DFT)/Hartree-Fock (HF) treatment for spin-orbit coupling is here generalized to infinite periodic systems. The scalar-relativistic periodic…
Density functional theory (DFT), one of the most widely utilized methods available to computational chemistry, fails to describe systems with statically correlated electrons. To address this shortcoming, in previous work we transformed DFT…
Nuclear matter is studied within the Density Functional Theory (DFT) framework. Our method employs a finite number of nucleons in a box subject to periodic boundary conditions, in order to simulate infinite matter and study its response to…
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…
Calculating perturbation response properties of materials from first principles provides a vital link between theory and experiment, but is bottlenecked by the high computational cost. Here a general framework is proposed to perform density…
We introduce a perturbative approximation to the combined density functional theory and multireference configuration interaction (DFT/MRCI) method. The method, termed DFT/MRCI(2), results from the application of quasi-degenerate…
In a recent paper we presented a linear scaling Kohn-Sham density functional theory (DFT) code based on Daubechies wavelets, where a minimal set of localized support functions is optimized in situ and therefore adapted to the chemical…
We have formulated and implemented a fully charge-self-consistent density functional theory plus dynamical mean field theory methodology which enables an efficient calculation of the total energy of realistic correlated electron systems.…
Density Functional Theory (DFT) is widely used for atomistic simulations. However, its reach stays limited due to several limitations such as lack of accurate exchange-correlation functional, requirement of costly O(N 3) diagonalization…
A real-space formalism for density-functional perturbation theory (DFPT) is derived and applied for the computation of harmonic vibrational properties in molecules and solids. The practical implementation using numeric atom-centered…
Within density-functional theory, perturbation theory~(PT) is the state-of-the-art formalism for assessing the response to homogeneous electric fields and the associated material properties, e.g., polarizabilities, dielectric constants, and…
Magnetic 2D materials have achieved significantly consideration owing to their encouraging applications. A variation of these 2D materials by occurrence of defects, by the transition-metal doping or adsorption or by the surface…
A density functional theory (DFT) of lattice fermion models is presented, which uses the single-particle density matrix gamma_{ij} as basic variable. A simple, explicit approximation to the interaction-energy functional W[gamma] of the…
Reliable calculations of the structure of heavy elements are crucial to address fundamental science questions such as the origin of the elements in the universe. Applications relevant for energy production, medicine, or national security…
We present a perturbative approach within the scope of Kohn-Sham density functional theory (DFT). The method is based on the exact exchange-only optimized effective potential method, and correlation is included via perturbation expansion…
One of the greatest challenges when designing new technologies that make use of non-trivial quantum materials is the difficulty associated with predicting material-specific properties, such as critical temperature, gap parameter, etc. There…