Related papers: Quantum Stress: Density Functional Theory Formulat…
Density functional theory (DFT) and thermal DFT (thDFT) calculations were used to evaluate the energy band structure, bandgap, and the total energy of various graphene quantum dots (GQDs). The DFT calculations were performed using local…
Postulates of the quantum atomistic solid-state theory (QUASST) have been presented. QUASST is an extension of the crystal-field theory and is applicable to compounds containing open-shell 3d, 4f and 5f atoms. QUASST points out the…
QCDFT is a multiscale modeling approach that can simulate multi-million atoms effectively via density functional theory (DFT). The method is based on the framework of quasicontinuum (QC) approach with DFT as its sole energetics formulation.…
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 Kohn-Sham density-functional energy expression is derived for any (ground or excited) state within a given many-electron ensemble along with the stationarity condition it fulfills with respect to the ensemble density, thus giving access…
This work continues a program to systematically generalize the Skyrme Hartree-Fock method for medium and heavy nuclei by applying effective field theory (EFT) methods to Kohn-Sham density functional theory (DFT). When conventional Kohn-Sham…
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…
Time-dependent density-functional theory (TDDFT) is widely used to describe electronic excitations in complex finite systems with large numbers of atoms, such as biomolecules and nanocrystals. The first part of this paper will give a simple…
Classical density functional theory (DFT) is a statistical mechanical theory for calculating the density profiles of the molecules in a liquid. It is widely used, for example. to calculate the density distribution of the molecules in the…
Beginning in abstract space and dislodging the representational form paves a way to formulate a version of a quantum physical measurement scheme. With materiality playing sustainment roles with respect to q-states, these latter control…
We show that a lattice formulation of density-functional theory (DFT), guided by renormalization-group concepts, can be used to obtain numerical predictions of energy gaps, spin-density profiles, critical exponents, sound velocities,…
Cut-and-project from a symmetric structure in a higher-dimensional space is a standard method for describing the structure of a large class of quasicrystals. By means of a novel localization procedure, we now show how local physical…
In this paper Quantum Mechanics with Fundamental Length is chosen as Quantum Mechanics at Planck's scale. This is possible due to the presence in the theory of General Uncertainty Relations. Here Quantum Mechanics with Fundamental Length is…
Quantum dots with conduction electrons or holes originating from several bands are considered. We assume the particles are confined in a harmonic potential and assume the electrons (or holes) belonging to different bands to be different…
The quantum density matrix generalises the classical concept of probability distribution to quantum theory. It gives the complete description of a quantum state as well as the observable quantities that can be extracted from it. Its…
A method of representing probabilistic aspects of quantum systems is introduced by means of a density function on the space of pure quantum states. In particular, a maximum entropy argument allows us to obtain a natural density function…
Kohn-Sham density functional theory is the base of modern computational approaches to electronic structures. Their accuracy vitally relies on the exchange-correlation energy functional, which encapsulates electron-electron interaction…
We derive quantum kinetic equations for fermions in a homogeneous time-dependent background in presence of decohering collisions, by use of the Schwinger-Keldysh CTP-formalism. The quantum coherence (between particles and antiparticles) is…
Quantum field theory (QFT) based on the principles of special relativity (SR) and it is in fact the \emph{kinematic theory of fields}. The root assumption is that there is "relativistic description" of \emph{any} isolated quantum system in…
We summarize several aspects of recent work on quantum stress tensor fluctuations and their role in driving fluctuations of the gravitational field. The role of correlations and anticorrelations is emphasized. We begin with a review of the…