Related papers: Full Configuration Interaction wave function as a …
Starting from the observation that one of the most successful methods for solving the Kohn-Sham equations for periodic systems -- the plane-wave method -- is a spectral method based on eigenfunction expansion, we formulate a spectral method…
When canonical Hamiltonians of local quantum field theories are transformed using a renormalization group procedure for effective particles, the resulting interaction terms are non-local. The range of their non-locality depends on the…
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 many-body wave function is approximated by a product of two functions: the wave function $\phi$ depending on the particle coordinates and the function $\chi$ depending only on the value of interparticle interaction potential. For the…
Long-range effective methods are ubiquitous in physics and in quantum theory, in particular. Furthermore, the reliability of such methods is higher when the nature of short-ranged interactions need not be modeled explicitly. This may be…
We report on a methodology for the treatment of the Coulomb energy and potential in Kohn-Sham density functional theory that is free from self-interaction effects. Specifically, we determine the Coulomb potential given as the functional…
Given a set of Kohn-Sham orbitals from an insulating system, we present a simple, robust, efficient and highly parallelizable method to construct a set of, optionally orthogonal, localized basis functions for the associated subspace. Our…
We establish the quantum mechanics of composite fermions based on the dipole picture initially proposed by Read. It comprises three complimentary components: a wave equation for determining the wave functions of a composite fermion in ideal…
Despite its success, the composite fermion (CF) construction possesses some mathematical features that have, until recently, not been fully understood. In particular, it is known to produce wave functions that are not necessarily…
In this paper, we show that a system of localized particles, satisfying the Fermi statistics and subject to finite-range interactions, can be exactly solved in any dimension. In fact, in this case it is always possible to find a finite…
This article generalizes the notion of the local density of a many-body system to introduce collective coordinates as explicit degrees of freedom. It is shown that the energy of the system can be expressed as a functional of this object.…
We develop a stochastic formulation of the optimally-tuned range-separated hybrid density functional theory which enables significant reduction of the computational effort and scaling of the non-local exchange operator at the price of…
It is well known that the self-consistent field (SCF) iteration for solving the Kohn-Sham (KS) equation often fails to converge, yet there is no clear explanation. In this paper, we investigate the SCF iteration from the perspective of…
Drawing on experimental data for baryon resonances, Hamiltonian effective field theory (HEFT) is used to predict the positions of the finite-volume energy levels to be observed in lattice QCD simulations of the lowest-lying $J^P=1/2^-$…
Typical density functional theory (DFT) and approximations thereto solve the many-electron ground state problem by working from a numerically efficient non-interacting Kohn-Sham reference system; and benefit from useful minimization…
Density Functional Theory's Kohn-Sham (KS) potential emerges as the minimizing effective potential in an unconstrained variational scheme that does not involve fixing the unknown single-electron density. The physical content behind the…
We present a wide-reaching revamp of the generalized many-body expanded full configuration interaction (MBE-FCI) method. First, we outline how to automatize the selection of reference active spaces whereby the inherent bias introduced…
An accurate description of electron correlation is one of the most challenging problems in quantum chemistry. The exact electron correlation can be obtained by means of full configuration interaction (FCI). A simple strategy for…
This paper presents a PDE-based approach to finding an optimal canonical basis with which to represent a nearly integrable Hamiltonian. The idea behind the method is to continuously deform the initial canonical basis in such a way that the…
We formulate a new quasi-Hermitian delta-shell pseudopotential for higher partial wave scattering, and show that any such potential must have an energy-dependent regularization. The quasi-Hermiticity of the Hamiltonian leads to a complete…