Related papers: Analytical Approach to Phonon Calculations in the …
In this paper, a stochastic Hamiltonian formulation (SHF) is proposed and applied to dissipative particle dynamics (DPD) simulations. As an extension of Hamiltonian dynamics to stochastic dissipative systems, the SHF provides necessary…
We solve the Hartree-Fock-Bogoliubov (HFB) equations for deformed, axially symmetric even-even nuclei in coordinate space on a 2-D lattice utilizing the Basis-Spline expansion method. Results are presented for the neutron-rich zirconium…
We describe a method of solving the nuclear Skyrme-Hartree-Fock problem by using a deformed Cartesian harmonic oscillator basis. The complete list of expressions required to calculate local densities, total energy, and self-consistent…
In this work density functional theory (DFT) and diffusion Monte Carlo (DMC) methods are used to calculate the binding energy of a H atom chemisorbed on the graphene surface. The Perdew-Burke-Ernzerhof (PBE) value of the binding energy is…
Accurate electronic bandstructures of solids are indispensable for a wide variety of applications and should provide a sound prediction of phonon-induced band gap renormalization at finite temperatures. We employ our previously introduced…
For fast and accurate calculations of band gaps of solids, we present an {\it ab initio} method that extends the density functional theory plus on-site Hubbard interaction (DFT+$U$) to include inter-site Hubbard interaction ($V$). This…
We present a charge self-consistent density functional theory combined with the ghost-rotationally-invariant slave-boson (DFT+gRISB) formalism for studying correlated materials. This method is applied to SrVO$_3$ and NiO, representing…
A uniform derivation is presented of the self-consistent field equations in a finite basis set. Both restricted and unrestricted Hartree-Fock (HF) theory as well as various density functional (DF) approximations are considered. The unitary…
A general-purpose Density Functional Tight Binding method, the GFN-xTB model is gaining increased popularity in accurate simulations that are out of scope for conventional ab initio formalisms. We show that in its original GFN1-xTB…
The superposition of atomic potentials (SAP) approach has recently been shown to be a simple and efficient way to initialize electronic structure calculations [S. Lehtola, J. Chem. Theory Comput. 15, 1593 (2019)]. Here, we study the…
A degenerate perturbation $k\cdot p$ approach for effective mass calculations is implemented in the all-electron density functional theory (DFT) package WIEN2k. The accuracy is tested on major group IVA, IIIA-VA, and IIB-VIA semiconductor…
We explore the possibility of extracting information about lattice dynamics in simple crystal structures from the neutron pair-density function (PDF) through inverse data analysis. Contrary to the claims by Dimitrov, Louca, and Roeder…
Within the framework of density functional perturbation theory (DFPT), we implement and test a novel "metric wave" response-function approach. It consists in the reformulation of an acoustic phonon perturbation in the curvilinear frame that…
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…
We present a systematic Density Functional Theory (DFT) study of geometries and energies of the nucleic acid DNA bases (guanine, adenine, cytosine and thymine) and 30 different DNA base-pairs. We use a recently developed linear-scaling DFT…
Numerical prediction of multiscale heat transfer is a challenging problem due to the wide range of time and length scales involved. In this work a discrete unified gas kinetic scheme (DUGKS) is developed for heat transfer in materials with…
A time-dependent formulation for electron-hole excitations in extended finite systems, based on the Bethe-Salpeter equation (BSE), is developed using a stochastic wave function approach. The time-dependent formulation builds on the…
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…
Performing electronic structure calculations for large systems, such as nanoparticles or metal clusters, via orbital based Hartree-Fock or Kohn-Sham theories is computationaly demanding. To study such systems, therefore, we have taken…
A novel efficient method to calculate the scattering matrix (SM) of arbitrary tight-binding Hamiltonians is proposed, including cases with multiterminal structures. In particular, the SM of two kind of fundamental structures are given,…