Generalized Foldy-Wouthuysen transformation for relativistic two-component methods: Systematic analysis of two-component Hamiltonians.

The generalized Foldy-Wouthuysen (GFW) transformation was proposed as a generic form that unifies four types of transformations in relativistic two-component methods: unnormalized GFW(UN), and normalized form 1, form 2, and form 3 (GFW(N1), GFW(N2), and GFW(N3)). The GFW transformation covers a wide range of transformations beyond the simple unitary transformation of the Dirac Hamiltonian, allowing for the systematic classification of all existing two-component methods. New two-component methods were also systematically derived based on the GFW transformation.

Theoretical examination of QED Hamiltonian in relativistic molecular orbital theory.

Theoretical discussions are given on issues in relativistic molecular orbital theory to which the quantum electrodynamics (QED) Hamiltonian is applied. First, several QED Hamiltonians previously proposed are sifted by the orbital rotation invariance, the charge conjugation and time reversal invariance, and the nonrelativistic limit. The discussion on orbital rotation invariance shows that orbitals giving a stationary point of total energy should be adopted for QED Hamiltonians that are not orbital rotation invariant.

Analytical quadrature method using recurrence formulas for two-electron integrals of frequency-dependent Breit interaction.

A recursive scheme was proposed to calculate two-electron integrals of frequency-dependent Breit interactions in electronic structure calculations using Gaussian basis functions. As shown in a previous study [R. Ahlrichs, Phys.

Douglas-Kroll and infinite order two-component transformations of Dirac-Fock operator.

We extended the conventional Douglas-Kroll (DK) and infinite order two-component (IOTC) methods to a technique applicable to Fock matrices, called extended DK (EDK) and extended IOTC (EIOTC), respectively. First, we defined a strategy to divide the Dirac-Fock operator into zero- and first-order terms. We then demonstrated that the first-order extended DK transformation, which is the Foldy-Wouthuysen transformation for the zero-order term, as well as the second- and third-order EDK and EIOTC, could be well defined.

Realistic nuclear charge distribution model function for analytic nuclear attraction integrals in Gaussian basis functions.

In electronic structure theory, the charge distribution of a nucleus is usually approximated by point charge, Gaussian function, or homogeneously charged sphere, because they have an analytical nuclear attraction integral (NAI) formula. However, these functions do not always provide good approximations for nuclei with large mass number. The two-parameter Fermi (2pF) distribution and more realistic distributions describe well even nuclei with large mass number but do not have analytical NAI formulas.

Probing embedded topological modes in bulk-like GeTe-SbTe heterostructures.

The interface between topological and normal insulators hosts metallic states that appear due to the change in band topology. While topological states at a surface, i.e.

Structural transition pathway and bipolar switching of the GeTe-SbTe superlattice as interfacial phase-change memory.

We investigated the resistive switching mechanism between the high-resistance state (HRS) and the low-resistance state (LRS) of the GeTe-Sb2Te3 (GST) superlattice. First-principles calculations were performed to identify the structural transition pathway and to evaluate the current-voltage (I-V) characteristics of the GST device cell. After determining the atomistic structures of the stable structural phases of the GST superlattice, we found the structural transition pathways and the transition states of possible elementary processes in the device, which consisted of a thin film of GST superlattice and semi-infinite electrodes.

Resistive switching mechanism of GeTe-SbTe interfacial phase change memory and topological properties of embedded two-dimensional states.

A theoretical study of an interfacial phase change memory made of a GeTe-SbTe superlattice with W electrodes is presented to identify the high and low resistance states and the switching mechanism. The ferro structure of the GeTe layer block in the Te-Ge-Te-Ge sequence can be in the low resistance state only if the SET/RESET mode consists of a two step dynamical process, corresponding to a vertical flip of the Ge layer with respect to the Te layer, followed by lateral motion driven by thermal relaxation. The importance of spin-orbit coupling at the GeTe/SbTe interface to the "bias polarity-dependent" SET/RESET operation is shown, and an analysis of the two-dimensional states confined at the GeTe/SbTe interface inside the resistive switching layer is presented.