Related papers: An orthogonal electronic state view on charge delo…
The interaction of a moving charged particle with its coherent electromagnetic field is analysed in the framework of non-relativistic quantum mechanics. It is shown that, when this interaction is taken into account, a spatially localized…
Many-electron wavepacket dynamics based on time-dependent configuration interaction (TDCI) is a numerically rigorous approach to quantitatively model electron-transfer across molecular junctions. TDCI simulations of cyanobenzene…
A model subspace configuration interaction method is developed to obtain chemically accurate electron correlations by diagonalising a very compact effective Hamiltonian of realistic molecule. The construction of the effective Hamiltonian is…
A simple effective model of charge ordered insulators is studied. The tight binding Hamiltonian consists of the effective on-site interaction U and the intersite density-density interactions Wij (both: nearest-neighbour and…
Within the present noisy intermediate-scale quantum-computing era, hybrid quantum-classical-processor algorithms have emerged as promising avenues for tackling electronic-structure eigenproblems. Among them, the so-called…
The entanglement produced by a bilinear Hamiltonian in continuous variables has been thoroughly studied and widely used. In contrast, the physics of entanglement resulting from nonlinear interaction described by partially degenerate…
Intermolecular charge-transfer is a highly important process in biology and energy-conversion applications where generated charges need to be transported over several moieties. However, its theoretical description is challenging since the…
The configuration interaction (CI) method for calculating the exact eigenstates of a quantum-mechanical few-body system is problematic when applied to particles interacting through contact forces. In dimensions higher than one the approach…
A new reference state for density functional theory, termed the independent atom ansatz, is introduced in this work. This ansatz allows for the exact representation of electron density in terms of non-interacting, atom-localized orbitals.…
In this manuscript, recent theoretical investigations by the authors in the area of oxide multilayers are briefly reviewed. The calculations were carried out using model Hamiltonians and a variety of non-perturbative techniques. Moreover,…
A new approach to dissipative quantum systems modelled by a system plus environment Hamiltonian is presented. Using a continuous sequence of infinitesimal unitary transformations the small quantum system is decoupled from its…
We propose a simple, robust protocol to prepare a low-energy state of an arbitrary Hamiltonian on a quantum computer or programmable quantum simulator. The protocol is inspired by the adiabatic demagnetization technique, used to cool…
A transport methodology to study the electron transport between quantum dots arrays based in Transfer Hamiltonian approach is presented. The interactions between the quantum dots and between the quantum dots and the electrodes are…
We propose the method for identifying many particle electronic states in the system of coupled quantum dots (impurities) with Coulomb correlations. We demonstrate that different electronic states can be distinguished by the complex analysis…
The article deals with the extension of the relativistic double-ionization equation-of-motion coupled-cluster (DI-EOMCC) method [H. Pathak et al. Phys. Rev. A 90, 010501(R) (2014)] for the molecular systems. The Dirac-Coulomb (DC)…
We study entanglement Hamiltonian (EH) associated with the reduced density matrix of free fermion models in delocalized-localized Anderson phase transition. We show numerically that the structure of the EH matrix differentiates the…
In this paper, we investigate the distinctions between realistic quantum chaotic systems and random models from the perspective of observable properties, particularly focusing on the eigenstate thermalization hypothesis (ETH). Through…
A method for increasing the accuracy of configuration interaction (CI) calculations of molecules and other electronic systems is proposed. The energy defect of a given calculation is associated with the electron pair origin of…
Sensitivity of entanglement Hamiltonian spectrum to boundary conditions is considered as a phase detection parameter for delocalized-localized phase transition. By employing one-dimensional models that undergo delocalized-localized phase…
We extend the CIPSI-driven CC($P$;$Q$) methodology [K. Gururangan et al., J. Chem. Phys. 155 (2021) 174114], in which the leading higher-than-doubly excited determinants are identified using the selected configuration interaction (CI)…