Related papers: A general purpose Fortran 90 electronic structure …
This chapter discusses contemporary quantum chemical methods and provides general insights into modern electronic structure theory with a focus on heavy-element-containing compounds. We first give a short overview of relativistic…
The realization of higher-order exceptional points (HOEPs) can lead to orders of magnitude enhancement in light-matter interactions beyond the current fundamental limits. Unfortunately, implementing HOEPs in the existing schemes is a rather…
On the basis of the experimental data on diffractive processes in $\pi p$, $pp$ and $p \bar p$ collisions at intermediate, moderately high and high energies, we restore the scattering amplitude related to the $t$-channel exchange by vacuum…
In this work we investigate doping and temperature dependences of electronic structure of system with strong electronic correlations and strong electron-phonon interaction modeling cuprates in the frameworks of the three-band p-d-Holstein…
An efficient method, preconditioned conjugate gradient method with a filtering function (PCG-F), is proposed for solving iteratively the Dirac equation in 3D lattice space for nuclear systems. The filtering function is adopted to avoid the…
We introduce the first multiorbital effective tight-binding model to describe the effect of electron-electron interactions in this system. Upon fixing all the effective hopping parameters in the normal state against an ab initio band…
The calculations of electronic transport coefficients and optical properties require a very dense interpolation of the electronic band structure in reciprocal space that is computationally expensive and may have issues with band crossing…
Ab initio determination of model Hamiltonian parameters for strongly correlated materials is a key issue in applying many-particle theoretical tools to real narrow-band materials. We propose a self-contained calculation scheme to construct,…
Exploratory variational pseudopotential density functional calculations are performed for the electronic properties of many-electron systems in the 3D cartesian coordinate grid (CCG). The atom-centered localized gaussian basis set,…
RESPACK is a first-principles calculation software for evaluating the interaction parameters of materials and is able to calculate maximally localized Wannier functions, response functions based on the random phase approximation and related…
We propose an electron-phonon parameterization which reliably reproduces the geometry and harmonic frequencies of a real system. With respect to standard electron-phonon models, it adds a "double-counting" correction, which takes into…
Most {\em ab initio} calculations on fullerene molecules have been carried out based on the paradigm of the H\"uckel model. This is consistent with the restricted nature of the independent-particle model underlying such calculations, even…
Self-consistency based Kohn-Sham density functional theory (KS-DFT) electronic structure calculations with Gaussian basis sets are reported for a set of 17 protein-like molecules with geometries obtained from the protein data bank. It is…
A port-Hamiltonian (pH) system formulation is a geometrical notion used to formulate conservation laws for various physical systems. The distributed parameter port-Hamiltonian formulation models infinite dimensional Hamiltonian dynamical…
We present a hybrid spectral element-Fourier spectral method for solving the coupled system of Navier-Stokes and Cahn-Hilliard equations to simulate wall-bounded two-phase flows in a three-dimensional domain which is homogeneous in at least…
Electron-phonon coupling (EPC) plays an important role in many fundamental physical phenomena, but the high computational cost of the EPC matrix hinders the theoretical research on them. In this paper, an analytical formula is derived to…
We describe CPMC-Lab, a Matlab program for the constrained-path and phaseless auxiliary-field Monte Carlo methods. These methods have allowed applications ranging from the study of strongly correlated models, such as the Hubbard model, to…
Electronic structure calculations for compressed molecular hydrogen are performed to provide more insight into the diversity of phenomena recently observed experimentally. We perform full-potential LAPW calculations and analyze them in…
The three band p-d model of strongly correlated electrons interacting with optical phonon via diagonal and off-diagonal electron-phonon interaction is considered within cluster perturbation theory. At first step the exact diagonalization of…
By combining Hartree-Fock with a neural-network-supported quantum-cluster solver proposed recently in the context of solid-state lattice models, we formulate a scheme for selective neural-network configuration interaction (NNCI)…