Related papers: Explicitly Correlated Gaussian Basis Approach to P…
Since in periodic systems, a given element may be present in different spatial arrangements displaying vastly different physical and chemical properties, an elemental basis set that is independent of physical properties of materials may…
A precise understanding of mechanisms governing the dynamics of electrons in atoms and molecules subjected to intense laser fields has a key importance for the description of attosecond processes such as the high-harmonic generation and…
The strange property of the Einstein-Podolsky-Rosen (EPR) correlation between two remote physical systems is a primitive object on the study of quantum entanglement. In order to understand the entanglement in canonical continuous-variable…
We introduce a new basis function (the spherical gaussian) for electronic structure calculations on spheres of any dimension $D$. We find \alert{general} expressions for the one- and two-electron integrals and propose an efficient…
Starting from the random phase approximation for the weakly coupled multiband tightly-bounded electron systems, we calculate the dielectric matrix in terms of intraband and interband transitions. The advantages of this representation with…
A simple yet general method for constructing basis sets for molecular electronic structure calculations is presented. These basis sets consist of atomic natural orbitals from a multi-configurational self-consistent field calculation…
We present a novel "linear combination of atomic orbitals"-type of approximation, enabling accurate electronic structure calculations for systems of up to 20 or more electronically coupled quantum dots. Using realistic single quantum dot…
The article presents an alternative approach to the definition of vector electrodynamic potential and its properties. It is shown that generally it has vortical and potential components. The system of differential equations of generalized…
Strongly-coupled gauge theories are an important ingredient in the construction of many extensions of the standard model, particularly for models of electroweak symmetry breaking in which the Higgs boson is a composite object. There is a…
We present a general methodology to evaluate matrix elements of the effective core potentials (ECPs) within one-electron basis set of Slater-type orbitals (STOs). The scheme is based on translation of individual STO distributions in the…
We formulate a general multi-mode Gaussian operator basis for fermions, to enable a positive phase-space representation of correlated Fermi states. The Gaussian basis extends existing bosonic phase-space methods to Fermi systems and thus…
Although for the most part classical, the topic of electrostatics finds to this day new applications. In this review we highlight several theoretical results on electrostatics, chosen to both illustrate general principles, and for their…
In quantum mechanics and quantum information, to establish the orthogonal bases is a useful means. The existence of unextendible product bases impels us to study the `entanglement bases' problems. In this paper, the concepts of entanglement…
A whole series of expressions for four species of multipoles (electric, magnetic, magnetic toroidal, and electric toroidal) is provided as a complete basis set to describe arbitrary single-centered spinful electron systems. A compact…
We developed a method for calculating solid-state ground-state properties and fundamental band-gaps using a generalized Kohn-Sham approach combining a local density approximation (LDA) functional with a long-range explicit exchange orbital…
We present a technique to efficiently compute long-range interactions in systems with periodic boundary conditions. We extend the well-known Ewald method by using a linear combination of screening Gaussian charge distributions instead of…
We derive, by means of variational techniques, a limiting description for a class of integral functionals under linear differential constraints. The functionals are designed to encode the energy of a high-contrast composite, that is, a…
We present a high-accuracy procedure for electronic structure calculations of strongly correlated materials. To address limitations in current electronic structure methods, we employ density functional theory in combination with the…
We review our recently developed electronic structure calculation methods used for the dynamics of large-scale solids or liquids with an efficient algorithm for large scale simultaneous linear equations. The electronic structure calculation…
Electronic structure calculations are routinely carried out within the framework of density-functional theory, often with great success. For electrons in reduced dimensions, however, there is still a need for better approximations to the…