Related papers: H-wave -- A Python package for the Hartree-Fock ap…
We consider a slow-fast Hamiltonian system with one fast angular variable (a fast phase) whose frequency vanishes on some surface in the space of slow variables (a resonant surface). Systems of such form appear in the study of dynamics of…
The direct random-phase approximation (dRPA) is used to calculate and compare atomization energies for the HEAT set and 10 selected molecules of the G2-1 set using both plane waves and Gaussian-type orbitals. We describe detailed procedures…
We use a light cone harmonic oscillator model to study S wave meson spectra, namely the pseudoscalar and vector mesons. The model Hamiltonian is a mass squared operator consisting of a central potential (a harmonic oscillator potential)…
Developing efficient path integral (PI) methods for atomistic simulations of vibrational spectra in heterogeneous condensed phases and interfaces has long been a challenging task. Here, we present the h-CMD method, short for hybrid centroid…
We propose a computational scheme for the ab initio calculation of Wannier functions (WFs) for correlated electronic materials. The full-orbital Hamiltonian H is projected into the WF subspace defined by the physically most relevant…
We describe the computational ingredients for an approach to treat interacting fermion systems in the presence of pairing fields, based on path-integrals in the space of Hartree-Fock-Bogoliubov (HFB) wave functions. The path-integrals can…
Relativistic Continuum Random Phase Approximation (CRPA) is used to investigate collective excitation phenomena in several spherical nuclei along the periodic table. We start from relativistic mean field calculations based on a covariant…
We propose a general variational fermionic many-body wavefunction that generates an effective Hamiltonian in a quadratic form, which can then be exactly solved. The theory can be constructed within the density functional theory framework,…
$\mathcal{PT}$-symmetry --- invariance with respect to combined space reflection $\mathcal{P}$ and time reversal $\mathcal{T}$ --- provides a weaker condition than (Dirac) Hermiticity for ensuring a real energy spectrum of a general…
We formulate a finite-temperature scheme of the variational cluster approximation (VCA) particularly suitable for an exact-diagonalization cluster solver. Based on the analytical properties of the single-particle Green's function matrices,…
This paper presents a computational framework for modeling wave propagation in geometrically linear elastic materials characterized by algebraically nonlinear constitutive relations. We derive a specific form of the nonlinear wave equation…
Random Phase Approximation (RPA) is the theory most commonly used to describe the excitations of many-body systems. In this article, the secular equations of the theory are obtained by using three different approaches: the equation of…
We compare the behavior of the finite-temperature Hartree-Fock model with that of thermal density functional theory using both ground-state and temperature-dependent approximate exchange functionals. The test system is bcc Li in the…
We perform two types of {\it ab initio} perturbation calculations of effective interactions in the Hartree--Fock (HF) basis instead of the harmonic-oscillator basis: one is called the Brillouin--Wigner (BW) perturbation and another is…
The discretization approximation method commonly used to simulate the dynamics of quantum system coupled to the environment in continuum often suffers from the periodically partial recovery of initial state because of the effect of finite…
A practical electronic structure method in which a two-body functional is the fundamental variable is constructed. The basic formalism of our method is equivalent to Hartree-Fock density matrix functional theory [M. Levy in {\it Density…
One of the few exact results for the description of the time-evolution of an inhomogeneous, interacting many-particle system is given by the Harmonic Potential Theorem (HPT). The relevance of this theorem is that it sets a tight constraint…
The so-called phaseless quantum Monte-Carlo method currently offers one of the best performing theoretical framework to investigate interacting Fermi systems. It allows to extract an approximate ground-state wavefunction by averaging…
The frozen Gaussian approximation (FGA) is an effective tool for modeling high frequency wave propagation. In previous works, the convergence of the FGA has established for strict hyperbolic systems. In this work, we derive the frozen…
(Screened) hybrid functionals are being used more and more for solid-state calculations. Usually the fraction alpha of Hartree-Fock exchange is kept fixed during the calculation, however there is no single (universal) value for alpha which…