Related papers: Development of a Kohn-Sham like potential in the S…
Density functional theory (DFT) has emerged as one of the most versatile and lucrative approaches in electronic structure calculations of many-electron systems in past four decades. Here we give an account of the development of a…
Developing reliable pseudopotentials for orbital-free density functional theory (OF-DFT), especially for transition metals, remains a significant challenge. In this study, we provide a theoretical framework for analyzing pseudization…
We present a method to discretize the Kohn-Sham Hamiltonian matrix in the pseudopotential framework by a small set of basis functions automatically contracted from a uniform basis set such as planewaves. Each basis function is localized…
Simulations at the atomic scale provide a direct and effective way to understand the mechanical properties of materials. In the regime of classical mechanics, simulations for the thermodynamic properties of metals and alloys can be done by…
Analytical expressions for spectra and wave functions are derived for a Bohr Hamiltonian, describing the collective motion of deformed nuclei, in which the mass is allowed to depend on the nuclear deformation. Solutions are obtained for…
For the numerical simulations of physical and mechanical behaviors of materials at the micro-nano scale, a coupled model with the effect of local quantum is presented in this paper. Unlike traditional methods, the transition region is not…
This contribution reviews a selection of findings on atomic density functions and discusses ways for reading chemical information from them. First an expression for the density function for atoms in the multi-configuration Hartree--Fock…
We developed new parameterizations of local regularized finite-range pseudopotentials up to next-to-next-to-next-to-leading order (N3LO), used as generators of nuclear density functionals. When supplemented with zero-range spin-orbit and…
We present an extension of reverse engineered Kohn-Sham potentials from a density matrix renormalization group calculation towards the construction of a density functional theory functional via deep learning. Instead of applying machine…
The reliability of density-functional calculations hinges on accurately approximating the unknown exchange-correlation (xc) potential. Common (semi-)local xc approximations lack the jump experienced by the exact xc potential as the number…
Kohn-Sham density functional theory (KS-DFT) has found widespread application in accurate electronic structure calculations. However, it can be computationally demanding especially for large-scale simulations, motivating recent efforts…
This article generalizes the notion of the local density of a many-body system to introduce collective coordinates as explicit degrees of freedom. It is shown that the energy of the system can be expressed as a functional of this object.…
Using the optimized effective potential method in conjunction with the semi-analytical approximation due to Krieger, Li and Iafrate, we have performed fully self-consistent exact exchange-only density-functional calculations for diatomic…
Density functional theory (DFT) and beyond-DFT methods are often used in combination with photoelectron spectroscopy to obtain physical insights into the electronic structure of molecules and solids. The Kohn-Sham eigenvalues are not…
We present a method to invert a given density and find the Kohn-Sham (KS) potential in Density Functional Theory (DFT) which shares that density. Our method employs the concept of screening density, which is naturally constrained by the…
By introducing the self-energy density functionals for the dissipative interactions between the reduced system and its environment, we develop a time-dependent density-functional theory formalism based on an equation of motion for the…
Within the standard quantum mechanics a q-deformation of the simplest N=2 supersymmetry algebra is suggested. Resulting physical systems do not have conserved charges and degeneracies in the spectra. Instead, superpartner Hamiltonians are…
We show that the energetics and lifetimes of resonances of finite systems under an external electric field can be captured by Kohn--Sham density functional theory (DFT) within the formalism of uniform complex scaling. Properties of…
We present a formalism to derive the stochastic differential equations (SDEs) for several solid-on-solid growth models. Our formalism begins with a mapping of the microscopic dynamics of growth models onto the particle systems with…
Complex potentials are constructed as Darboux-deformations of short range, radial nonsingular potentials. They behave as optical devices which both refracts and absorbs light waves. The deformation preserves the initial spectrum of energies…