Related papers: Developing Orbital-Dependent Corrections for the N…
We propose a systematic and constructive way to determine the exchange-correlation potentials of density-functional theories including vector potentials. The approach does not rely on energy or action functionals. Instead it is based on…
The use of energy functionals based on density as the basic variable is advocated for ab initio molecular dynamics. It is demonstrated that the constraint of positivity of density can be incorporated easily by using square root density for…
Orbital-Free Density Functional Theory (OFDFT) has re-emerged as a viable alternative to Kohn-Sham DFT, driven by recent advances in kinetic energy density functionals (KEDFs). Nonlocal (NL) KEDFs have significantly extended OFDFT's…
The accurate resolution of the chemical properties of strongly correlated systems, such as biradicals, requires the use of electronic structure theories that account for both multi-reference as well as dynamic correlation effects. A variety…
A kinetic energy functional Ee was developed within the framework of the density-functional theory (DFT) based on the energy electron density for the purpose of realizing the orbital-free DFT. The functional includes the nonlocal term…
The positive definite Kohn-Sham kinetic energy(KS-KE) density plays crucial role in designing semilocal meta generalized gradient approximations(meta-GGAs) for low dimensional quantum systems. It has been rigorously shown that near nucleus…
To obtain convergent numerical approximations without using any orthogonalization operations is of great importance in electronic structure calculations. In this paper, we propose and analyze a class of iteration schemes for the discretized…
The accuracy of charge-transfer excitation energies, solvatochromic shifts and other environmental effects calculated via various density embedding techniques depend critically on the approximations employed for the non-additive…
A semi-relativistic density-functional theory that includes spin-orbit couplings and Zeeman fields on equal footing with the electromagnetic potentials, is an appealing framework to develop a unified first-principles computational approach…
We introduce an efficient finite-element approach for large-scale real-space pseudopotential density functional theory (DFT) calculations incorporating noncollinear magnetism and spin-orbit coupling. The approach, implemented within the…
We analyse a nonadiabatic self-consistent field method by means of an exactly-solvable model. The method is based on nuclear and electronic orbitals that are functions of the cartesian coordinates in the laboratory-fixed frame. The kinetic…
Orbital-free density functional theory (OF-DFT) is a promising method for large-scale quantum mechanics simulation as it provides a good balance of accuracy and computational cost. Its applicability to large-scale simulations has been aided…
In this work we introduce a new semi-implicit second order correction scheme to the kinetic Kohn-Sham lattice model. The new approach is validated by performing realistic exchange-correlation energy calculations of atoms and dimers of the…
In this work, atomic calculations were performed within the local-density and generalized-gradient approximations of exchange and correlation density functionals within density-functional theory to provide accurate periodic trends of first…
We have developed and implemented a self-consistent density functional method using standard norm-conserving pseudopotentials and a flexible, numerical LCAO basis set, which includes multiple-zeta and polarization orbitals. Exchange and…
A stochastic approach to time-dependent density functional theory (TDDFT) is developed for computing the absorption cross section and the random phase approximation (RPA) correlation energy. The core idea of the approach involves…
We explore excitonic energy transfer dynamics in a molecular dimer system coupled to both structured and unstructured oscillator environments. By extending the reaction coordinate master equation technique developed in [J. Iles-Smith, N.…
The natural orbital functional theory (NOFT) has emerged as an alternative formalism to both density functional (DF) and wavefunction methods. In NOFT, the electronic structure is described in terms of the natural orbitals (NOs) and their…
An improved algorithm to evaluate the nonrelativistic three-electron Hylleraas-Configuration Interaction (Hy-CI) kinetic energy integrals over Slater orbitals and the Hamiltonian in Hylleraas coordinates is shown. The resulting analytical…
This paper presents a scalable tensor-based approach to computing controllability and observability-type energy functions for nonlinear dynamical systems with polynomial drift and linear input and output maps. Using Kronecker product…