Related papers: Extended M{\o}ller-Plesset perturbation theory for…
A two-parameter extension of the density-scaled double hybrid approach of Sharkas et al. [J. Chem. Phys. 134, 064113 (2011)] is presented. It is based on the explicit treatment of a fraction of multideterminantal exact exchange. The…
A second-order many-body perturbation correction to the relativistic Dirac-Hartree-Fock energy is evaluated stochastically by integrating 13-dimensional products of four-component spinors and Coulomb potentials. The integration in the real…
We report Hartree-Fock (HF) based pseudopotentials suitable for plane-wave calculations. Unlike typical effective core potentials, the present pseudopotentials are finite at the origin and exhibit rapid convergence in a plane-wave basis;…
A convergent perturbation method using modified Lang Firsov transformation is developed for a two-site single-polaron system. The method is applicable for the entire range of the electron-phonon coupling strength from the antiadiabatic…
An implementation of the Hartree-Fock (HF) method capable of robust convergence for well-behaved arbitrary central potentials is presented. The Hartree-Fock equations are converted to a generalized eigenvalue problem by employing a B-spline…
This paper is concerned with the stability of standing waves for the mass-critical Hartree equation with a focusing perturbation by the variational method. The profile decomposition theory is employed to prove the attainability of the cross…
Transient stability is crucial to the reliable operation of power systems. Existing theories rely on the simplified electromechanical models, substituting the detailed electromagnetic dynamics of inductor and capacitor with their impedance…
We study the zero-temperature spin fluctuations of a two-dimensional itinerant-electron system with an incommensurate magnetic ground state described by a single-band Hubbard Hamiltonian. We introduce the (broken-symmetry) magnetic phase at…
This work implements pionless effective field theory with the two-nucleon system expanded around the unitarity limit at second order perturbation theory. The expansion is found to converge well. All Coulomb effects are treated in…
Fibre-reinforced elastomers are lightweight and strong materials that can sustain large deformations. When filled with magnetic particles, their effective mechanical response can be modified by an external magnetic field. In the present…
We present a scalable single-particle framework to treat electronic correlation in molecules and materials motivated by Green's function theory. We derive a size-extensive Brillouin-Wigner perturbation theory from the single-particle…
We study the complete extended Hubbard-Holstein Hamiltonian on a four-site chain with equally spaced sites, with spacing-dependent electronic interaction parameters evaluated in terms of Wannier functions built from Gaussian atomic…
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…
This thesis investigates the magnetic, spectral, and transport properties of strongly correlated electronic systems, with a primary focus on the Hubbard model and its extensions relevant for real materials. Within the dynamical mean-field…
By employing a local two-fluid theory, we investigate an obliquely propagating electromagnetic instability in the lower hybrid frequency range driven by cross-field current or relative drifts between electrons and ions. The theory…
We propose a size-consistent generalization of the recently developed spin-extended configuration interaction with singles and doubles (ECISD), where a CI wave function is explicitly spin-projected. The size-consistent effect is effectively…
We analytically solve the {\it Non-Markovian} single electron spin dynamics due to hyperfine interaction with surrounding nuclei in a quantum dot. We use the equation-of-motion method assisted with a large field expansion, and find that…
We propose a coupled system for the nonlinear interaction between high-frequency, circularly polarized, intense electromagnetic (EM) waves and low-frequency electron-density perturbations, driven by the EM-wave ponderomotive force, in an…
We develop a statistical method to learn a molecular Hamiltonian matrix from a time-series of electron density matrices. We extend our previous method to larger molecular systems by incorporating physical properties to reduce…
We derive from first principles the existence of a low-frequency plasmon in a strongly coupled three-dimensional homogeneous electron gas (HEG). From its dispersion and its satisfaction of the 3rd frequency sum rule we identify it with the…