Related papers: Hartree-Fock-LAPW method: using the full potential…
Pariser-Parr-Pople (P-P-P) model Hamiltonian has been used extensively over the years to perform calculations of electronic structure and optical properties of $\pi$-conjugated systems successfully. In spite of tremendous successes of…
The ground state energy is great importance for studying the properties of a material. In this study, we computed both the Hartree-Fock approximation and the random phase approximation of the ground state energy. Considering the effect of…
We present a computational protocol, based on density matrix perturbation theory, to obtain non-adiabatic, frequency-dependent electron-phonon self-energies for molecules and solids. Our approach enables the evaluation of electron-phonon…
Hybrid exchange-correlation functionals provide superior electronic structure and optical properties of semiconductors or insulators as compared to semilocal exchange-correlation potentials due to admixing a portion of the non-local exact…
We present a robust, ab initio method for addressing atom-light interactions and apply it to photoionization of argon. We use a close-coupling ansatz constructed on a multi-configurational Hartree-Fock description of localized states and…
We have developed an efficient computational scheme utilizing the real-space finite-difference formalism and the projector augmented-wave (PAW) method to perform precise first-principles electronic-structure simulations based on the density…
We present a new hybrid method to solve the relativistic Hartree-Fock-Roothan equations where the one- and two-electron radial integrals are evaluated numerically by defining the basis functions on a grid. This procedure reduces the…
A framework for developing new approximate electronic structure methods is presented, in which the correlation energy of a many-electron system in the ground state is computed as in the single-reference second-order many-body perturbation…
A method for calculating the Kohn--Sham exchange-correlation potential, $v_\text{XC}(\mathbf{r})$, from a given electronic wavefunction is devised and implemented. It requires on input one- and two-electron density matrices and involves…
The transport of excess electrons in liquid argon driven out of equilibrium by an applied electric field is revisited using a multi-term solution of Boltzmann's equation together with ab initio liquid phase cross-sections calculated using…
The linear combination of atomic orbitals (LCAO) is a standard method for studying solids and molecules, it is also known as the tight$-$binding (TB) method. In most of the implementations only the basis set and the coupling constants are…
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…
Extending density functional theory (DFT) to an {\it ab initio} orbital functional theory (OFT) requires new methodology for nonlocal exchange and correlation potentials. This paper describes such modifications to a standard Dirac-Slater…
Various orbital-dependent exchange-only potentials are studied which exhibit correct long-range asymptotic behaviour. We present the first application of these potentials for polymers and by one of these potentials for molecules. Kohn-Sham…
We present a computationally efficient approach to perform systematically convergent real-space all-electron Kohn-Sham DFT calculations for solids using an enriched finite element (FE) basis. The enriched FE basis is constructed by…
We present a novel method to determine on the lattice both the real and imaginary parts of complex electroweak amplitudes involving two external currents and a single hadron or the QCD vacuum in the external states. The method is based on…
Based on a symmetry argument we systematically reveal Hartree-Fock broken-symmetry solutions of the one-dimensional two-band extended Peierls-Hubbard model, which covers various materials of interest such as halogen-bridged metal complexes…
A detailed understanding of strong matter-photon interactions requires first-principle methods that can solve the fundamental Pauli-Fierz Hamiltonian of non-relativistic quantum electrodynamics efficiently. A possible way to extend…
We construct a reference database of materials properties calculated using density-functional theory in the local or generalized-gradient approximation, and an all-electron or a projector augmented-wave (PAW) formulation, for verification…
We compute the electronic structure of acceptor clusters in silicon by using three methods to include electron correlations: the full configuration interaction, the Heitler-London approximation, and the unrestricted Hartree-Fock method. We…