Related papers: Exact Ionization Potentials from Wavefunction Asym…
In this work we have studied a new functional for the correlation energy obtained from the exact-exchange (EXX) approximation within time-dependent density functional theory (TDDFT). Correlation energies have been calculated for a number of…
By using extended bosonic coherent states, the solution to the Jaynes-Cummings model without the rotating-wave approximation can be mapped to that of a polynomial equation with a single variable. The solutions to this polynomial equation…
We find for the first time the ground state energy and the optical absorption spectra for N electrons (holes) interacting with each other and with the longitudinal optical (LO) phonons at an arbitrary electron-phonon coupling strength…
We present exact, explicit, convergent periodic-orbit expansions for individual energy levels of regular quantum graphs. One simple application is the energy levels of a particle in a piecewise constant potential. Since the classical ray…
We present an in-depth analysis of the Koopman semigroup via wavelet transform. Towards this goal, we start by introducing the wavelet-based observables and show that they are eigenfunctions of the Koopman semigroup when this semigroup is…
The energy levels of two interacting electrons in a 2D quantum dot confined by a finite Gaussian potential and subjected to a uniform magnetic field perpendicular to the plane of the dot are studied. Analytic results are obtained for the…
We study the use of von Neumann entropy constraints for obtaining lower bounds on the ground energy of quantum many-body systems. Known methods for obtaining certificates on the ground energy typically use consistency of local observables…
The Standard Model cannot explain the dominance of matter over anti-matter in our universe. This imbalance indicates undiscovered physics that violates combined CP symmetry. Many extensions to the Standard Model seek to explain the…
We combine the electron attachment (EA) and ionization potential (IP) equation-of-motion (EOM) coupled-cluster (CC) approaches with the CC($P$;$Q$) formalism. The resulting methodologies are used to describe the electronic states of several…
The dissociation of molecules, even the most simple hydrogen molecule, cannot be described accurately within density functional theory because none of the currently available functionals accounts for strong on-site correlation. This problem…
We provide a comprehensive study of the capabilities of modulated electron wavefunctions for the preparation and readout of the quantum state of the quantum emitters (QEs) they interact with. First, we consider perfectly periodic electron…
The exact-exchange (EXX) potential, which is obtained by solving the optimized-effective potential (OEP) equation, is compared to various approximate semilocal exchange potentials for a set of selected solids (C, Si, BN, MgO, Cu$_{2}$O, and…
Hubertus J. J. van Dam [Phys. Rev. A 93, 052512, 2016] claims that the one-particle reduced density matrix (1RDM) of an interacting system can be represented by means of a single-determinant wavefunction of fictitious non-interacting…
The main goal of this paper is to extend and apply the principle of maximum entropy (MaxEnt) to incomplete quantum process estimation tasks. We will define a so-called process entropy function being the von Neumann entropy of the state…
We propose and work out a reduced density matrix functional theory (RDMFT) for calculating energies of eigenstates of interacting many-electron systems beyond the ground state. Various obstacles which historically have doomed such an…
A long-standing puzzle in density-functional theory is the issue of the long-range behavior of the Kohn-Sham exchange-correlation potential at metal surfaces. As an important step towards its solution, it is proved here, through a rigurouos…
The dissociation of $\rm N_2$ and $\rm N_2^+$ has been studied by using the \emph{ab initio} Density Matrix Renormalization Group (DMRG) method. Accurate Potential Energy Surfaces (PES) have been obtained for the electronic ground states of…
This paper establishes new connections between many-body quantum systems, One-body Reduced Density Matrices Functional Theory (1RDMFT) and Optimal Transport (OT), by interpreting the problem of computing the ground-state energy of a finite…
An enhanced static approximation for the electron self energy operator is proposed for efficient calculation of quasiparticle energies. Analysis of the static COHSEX approximation originally proposed by Hedin shows that most of the error…
Using principles of asymptotic analysis, we derive the exact leading corrections to the Thomas-Fermi kinetic energy approximation for Kohn-Sham electrons for slabs. This asymptotic expansion approximation includes crucial quantum…