Related papers: Universal Approach for Determining Multi-Dimension…
We establish a unified framework for dynamical quantum phase transitions (DQPTs) in non-Hermitian systems that encompasses both biorthogonal and self-norm non-biorthogonal formulations for pure and mixed states under quantum quench…
Variational quantum algorithms are promising applications of noisy intermediate-scale quantum (NISQ) computers. These algorithms consist of a number of separate prepare-and-measure experiments that estimate terms in a Hamiltonian. The…
This is the third article in a series of three papers on the resonance energy levels of anharmonic oscillators. Whereas the first two papers mainly dealt with double-well potentials and modifications thereof [see J. Zinn-Justin and U. D.…
A novel approach to electronic correlations and magnetism of crystals based on realistic electronic structure calculations is reviewed. In its simplest form it is a combination of the ``local density approximation'' (LDA) and the dynamical…
We investigate the dynamical mean-field theory (DMFT) from a quantum chemical perspective. Dynamical mean-field theory offers a formalism to extend quantum chemical methods for finite systems to infinite periodic problems within a local…
The band structure and electronic properties in a series of vinylene-linked heterocyclic conducting polymers are investigated using density functional theory (DFT). In order to accurately calculate electronic band gaps, we utilize hybrid…
In this article we introduce a generalization of the popular DFT+U method based on the extended Hubbard model that includes on-site and inter-site electronic interactions. The novel corrective Hamiltonian is designed to study systems for…
We apply the Dirac factorization method to the nonrelativistic harmonic oscillator and, more in general, to Hamiltonians with a generic potential. It is shown that this procedure naturally leads to a supersymmetric formulation of the…
Multi-dimensional spectroscopy represents a particularly insightful tool for investigating the interplay of nuclear and electronic dynamics, which plays an important role in a number of photophysical processes and photochemical reactions.…
A translation invariant system of interacting quantum anharmonic oscillators indexed by the elements of a simple cubic lattice $\mathbb{Z}^d$ is considered. The anharmonic potential is of general type, which in particular means that it…
Density functional theory is a successful branch of numerical simulations of quantum systems. While the foundations are rigorously defined, the universal functional must be approximated resulting in a `semi'-ab initio approach. The search…
Accurate simulations of vibrational molecular spectra are expensive on conventional computers. Compared to the electronic structure problem, the vibrational structure problem with quantum computers is less investigated. In this work we…
Locality of compact one-electron orbitals expanded strictly in terms of local subsets of basis functions can be exploited in density functional theory (DFT) to achieve linear growth of computation time with systems size, crucial in…
Harmonic calculations based on density-functional theory are generally the method of choice for the description of phonon spectra of metals and insulators. The inclusion of anharmonic effects is, however, delicate as it relies on…
The harmonic oscillator Hamiltonian, when augmented by a non-Hermitian $\cal{PT}$-symmetric part, can be transformed into a Hermitian Hamiltonian. This is achieved by introducing a metric which, in general, renders other observables such as…
We investigate a general system of two coupled harmonic oscillators with cubic nonlinearity. Without damping, the system is Hamiltonian, with the origin as an elliptic equilibrium characterized by two distinct linear frequencies. To…
Solving non-Hermitian quantum many-body systems on a quantum computer by minimizing the variational energy is challenging as the energy can be complex. Here, based on energy variance, we propose a variational method for solving the…
We define Sturmian basis functions for the harmonic oscillator and investigate whether recent insights into Sturmians for Coulomb-like potentials can be extended to this important potential. We also treat many body problems such as coupling…
In this article we present a novel semi-analytical approach to calculate first-order electron-vibration coupling constants within the framework of density functional theory. It combines analytical expressions for the first-order derivative…
Accurate quartic anharmonic force fields for CF$_4$ and SiF$_4$ have been calculated using the CCSD(T) method and basis sets of $spdf$ quality. Based on the {\it ab initio} force field with a minor empirical adjustment, the vibrational…