Related papers: Studies on the Transcorrelated Method
A non-perturbative approach to the solution of the time-dependent, two-center Dirac equation is presented with a special emphasis on the proper treatment of the potential of the nuclei. In order to account for the full multipole expansion…
Ab initio calculation of dielectric response with high-accuracy electronic structure methods is a long-standing problem, for which mean-field approaches are widely used and electron correlations are mostly treated via approximated…
Electron correlation effects are essential for an accurate ab initio description of molecules. A quantitative a priori knowledge of the single- or multi-reference nature of electronic structures as well as of the dominant contributions to…
A new scheme of first-principles computation for strongly correlated electron systems is proposed. This scheme starts from the local-density approximation (LDA) at high-energy band structure, while the low-energy effective Hamiltonian is…
In this paper, we investigate the effects of full electronic correlation on the high harmonic generation in the helium atom subjected to laser pulses of extremely high intensity. To do this, we perform real-time propagations of the helium…
A formalism is proposed to study the electron tunneling between extended states, based on the spin-boson Hamiltonian previously used in two-level systems. It is applied to analyze the out--of--plane tunneling in layered metals considering…
An interacting lattice model describing the subspace spanned by a set of strongly-correlated bands is rigorously coupled to density functional theory to enable ab initio calculations of geometric and topological material properties. The…
We develop a computational method to learn a molecular Hamiltonian matrix from matrix-valued time series of the electron density. As we demonstrate for three small molecules, the resulting Hamiltonians can be used for electron density…
Important recent advances in transmission electron microscopy instrumentation and capabilities have made it indispensable for atomic-scale materials characterization. At the same time, the availability of two-dimensional materials has…
A recently published correlated electron pseudopotentials (CEPPs) method has been adapted for application to the 3d-transition metals, and to include relativistic effects. New CEPPs are reported for the atoms Sc$-$Fe, constructed from…
We develop a theoretical model for the description of electron dynamics in coupled quantum wires when the local magnetic moment is formed in one of the wires. We employ a single-particle Hamiltonian that takes account of the specific…
A powerful method for calculating the eigenvalues of a Hamiltonian operator consists of converting the energy eigenvalue equation into a matrix equation by means of an appropriate basis set of functions. The convergence of the method can be…
We consider an electrostatically induced square lattice of quantum dots and study the role of electron-electron correlations in the resulting electronic features of the system. We utilize the Wannier functions methodology in order to…
Traditional multiconfiguration Hartree-Fock (MCHF) and configuration interaction (CI) methods are based on a single orthonormal orbital basis (OB). For atoms with complicated shell structures, a large OB is needed to saturate all the…
In this work, we explore the reuse of terms in the Jastrow factor between systems for use in the transcorrelated method, to reduce the number of optimisable parameters for a given system. In particular, we propose a workflow in which…
In this work we present a new method of approximating the continuum wavefunctions with a discrete basis set. This method aims to be at least compatible with other well known methods of the electronic structure theory to describe processes…
We study the effects of electron correlation on transport through an interacting region connected to multi-mode leads based on the perturbation expansion with respect to the inter-electron interaction. At zero temperature the conductance…
I propose to use Hamiltonians which contain two-dimensional and three-dimensional kinetic terms for the description of two-dimensional systems in physics. As a model system the evolution of three-dimensional wavefunctions in the presence of…
The confluent second-order supersymmetric quantum mechanics, in which the factorization energies tend to a common value, is used to generate Hamiltonians with known spectra departing from the hyperbolic Rosen-Morse and Eckart potentials.…
We study the transport properties of two electrons in a quasi one-dimensional disordered wire. The electrons are subject to both, a disorder potential and a short range two-body interaction. Using the approach developed by Iida et al. […