Related papers: Projected Quasiparticle Theory for Molecular Elect…
Donor-based quantum devices in silicon are attractive platforms for universal quantum computing and analog quantum simulations. The nearly-atomic precision in dopant placement promises great control over the quantum properties of these…
We develop a multi-reference perturbation theory for electronic structure calculations based on symmetries of the Hamiltonian. The reference Hamiltonian in the symmetry-based perturbation theory (SBPT) is chosen such that it possesses more…
This chapter concerns with the recent development of a new DFT methodology for accurate, reliable prediction of many-electron systems. Background, need for such a scheme, major difficulties encountered, as well as their potential remedies…
We develop a theoretical framework to describe quasiparticle resonance states within the Hartree-Fock-Bogoliubov (HFB) theory by integrating the complex-scaled Jost function method with the Autonne-Takagi factorization. The HFB completeness…
We present a novel theory and implementation for computing coupled electronic and quantal nuclear subsystems on a single potential energy surface, moving beyond the standard Born-Oppenheimer (BO) separation of nuclei and electrons. We…
Quantum harmonic oscillators, or qumodes, provide a promising and versatile framework for quantum computing. Unlike qubits, which are limited to two discrete levels, qumodes have an infinite-dimensional Hilbert space, making them…
A two-orbital two-electron diatomic model resembling LiH is used to investigate the differences between the exact L\"owdin-Shull and approximate Hartree-Fock-Bogoliubov and Baerends-Buijse density matrix functionals in the medium- to…
We use ab initio electronic-structure methods to investigate random-matrix theory (RMT) universality in molecular electronic structure. Using single-reference electronic structure methods, including Hartree-Fock, configuration-interaction…
We review our recently developed methods for large-scale electronic structure calculations, both in one-electron theory and many-electron theory. The method are based on the density matrix representation, together with the Wannier state…
Quantum computing is increasingly offering concrete solutions toward the simulation of nuclear structure, with the potential to overcome the exponential scaling that limits classical diagonalization methods in large spaces. A particularly…
The pairing anti-halo effect is a phenomenon that a pairing correlation suppresses a divergence of nuclear radius, which happens for single-particle states with orbital angular momenta of $l$ = 0 and 1 in the limit of vanishing binding…
A conceptually appealing and computationally economical course-grained molecular-orbital (MO) theory for extended quasi-linear molecular heterostructures is presented. The formalism, which is based on a straightforward adaptation, by…
An improved prescription for choosing a transformed harmonic oscillator (THO) basis for use in configuration-space Hartree-Fock-Bogoliubov (HFB) calculations is presented. The new HFB+THO framework that follows accurately reproduces the…
A C++ code for the solution of the relativistic Hartree-Bogoliubov theory in coordinate space is presented. The theory describes a nucleus as a relativistic system of baryons and mesons. The RHB model is applied in the self-consistent…
Gapless quasiparticles can exist in the Bogoliubov-de Gennes (BdG) Hamiltonians in the mean field description of superconductors (SCs), fermionic superfluids (SFs) and quantum spin liquids (QSLs). The mechanism of gapless quasiparticles in…
Quasiparticle calculations are performed to investigate the electronic band structures of various polymorphs of Hf and Zr oxides. The corrections with respect to density-functional-theory results are found to depend only weakly on the…
Complex many-body systems, such as triaxial and reflection-asymmetric nuclei, weakly-bound halo states, cluster configurations, nuclear fragments produced in heavy-ion fusion reactions, cold Fermi gases, and pasta phases in neutron star…
An efficient all-electron G$^0$W$^0$ method and a quasiparticle selfconsistent GW (QSGW) method for molecules are proposed in the molecular orbital space with the full random phase approximation. The convergence with basis set is examined.…
The cranked relativistic Hartree+Bogoliubov theory has been applied for a systematic study of the nuclei around 254No, the heaviest nuclei for which detailed spectroscopic data are available. The deformation, rotational response, pairing…
We have developed a new Hartree-Fock-Bogoliubov (HFB) code which has been specifically designed to study ground state properties of nuclei near the neutron and proton drip lines. The unique feature of our code is that it takes into account…