Related papers: Understanding Energy Level Structure Using Quantum…
First principles calculations based on density functional theory are having an incerasing impact on our understanding of molecule-surface interactions. For example, calculations of the multi-dimensional potential energy surface have…
Quantum simulations of electronic structure with a transformed Hamiltonian that includes some electron correlation effects are demonstrated. The transcorrelated Hamiltonian used in this work is efficiently constructed classically, at…
Quantum thermodynamics is emerging both as a topic of fundamental research and as means to understand and potentially improve the performance of quantum devices. A prominent platform for achieving the necessary manipulation of quantum…
We study the energy levels of graphene magnetic circular quantum dot surrounded by an infinite graphene sheet in the presence of an electrostatic potential. We solve Dirac equation to derive the solutions of energy spectrum associated with…
We report calculation of the energy spectrum and the spectroscopic properties of the superheavy element ion: Rf^+. We use the 4-component relativistic Dirac-Coulomb Hamiltonian and the multireference configuration interaction (MRCI) model…
The method of McCurdy, Baertschy, and Rescigno, J. Phys. B, 37, R137 (2004) is generalized to obtain a straightforward, surprisingly accurate, and scalable numerical representation for calculating the electronic wave functions of molecules.…
Quantum chemistry has been viewed as one of the potential early applications of quantum computing. Two techniques have been proposed for electronic structure calculations: (i) the variational quantum eigensolver and (ii) the…
Closed orbit theory is generalized to the semiclassical calculation of cross-correlated recurrence functions for atoms in external fields. The cross-correlation functions are inverted by a high resolution spectral analyzer to obtain the…
We develop a novel approach to phase transitions in quantum spin models based on a relation to their classical counterparts. Explicitly, we show that whenever chessboard estimates can be used to prove a phase transition in the classical…
In electronic structure calculations, the transcorrelated method consists in transforming the Hamiltonian so as to remove the Coulomb cusp in its eigenfunctions. As a result, the wavefunction can be described more accurately without…
A novel quantum dynamical method to simulate vibronic reaction dynamics in molecules at metal surfaces is proposed. The method is based on the hierarchical quantum master equation approach and uses a discrete variable representation of the…
In this paper we consider a quantum harmonic oscillator interacting with the electromagnetic radiation field in the presence of a boundary condition preserving the continuous spectrum of the field, such as an infinite perfectly conducting…
A well-known approach to describe the dynamics of an open quantum system is to compute the master equation evolving the reduced density matrix of the system. This approach plays an important role in describing excitation transfer through…
We compare the entropy-energy inequality and the von Neumann entropic inequality for three level atom implemented on superconducting circuits with Josephson junction. The positivity of entropy and energy relations for the qutrit system are…
The energy gap is calculated for the ground state quantum computer circuit, which was recently proposed by Mizel et.al. When implementing a quantum algorithm by Hamiltonians containing only pairwise interaction, the inverse of energy gap…
Estimating the ground-state energy of Hamiltonians is a fundamental task for which it is believed that quantum computers can be helpful. Several approaches have been proposed toward this goal, including algorithms based on quantum phase…
Harmonic inversion is introduced as a powerful tool for both the analysis of quantum spectra and semiclassical periodic orbit quantization. The method allows to circumvent the uncertainty principle of the conventional Fourier transform and…
The configuration interaction approach to nuclear structure uses the effective Hamiltonian in a finite orbital space. The various parts of this Hamiltonian and their interplay are responsible for specific features of physics including the…
We determine the energy-level shift experienced by a neutral atom due the quantum electromagnetic interaction with a layered dielectric body. We use the technique of normal-mode expansion to quantize the electromagnetic field in the…
The use of quantum computing to solve a problem in quantum mechanics is illustrated, step by step, by calculating energies and transition amplitudes in a nonrelativistic quark model. The quantum computations feature the use of variational…