相关论文: Self-consistent calculation of semiconductor heter…

We report an all-electron implementation of the quasiparticle self-consistent GW (QSGW) method for molecular and periodic systems within the framework of numerical atomic orbitals (NAOs), as implemented in the LibRPA software package. Our…

This paper proposes a very simple perturbative technique to calculate the low-lying eigenvalues and eigenstates of a parity-symmetric quantum-mechanical potential. The technique is to solve the time-independent Schroedinger eigenvalue…

We present a study of the equilibrium properties of $sp$-bonded solids within the pseudopotential approach, employing recently proposed generalized gradient approximation (GGA) exchange correlation functionals. We analyze the effects of the…

While numerical simulations are presented in most papers introducing new methods to enhance the VQE performance, comprehensive, comparative, and applied studies remain relatively rare. We present a comprehensive, yet concise guide for the…

We study the frequency-dependent structure of electronic self-energy in the pseudogap and superconducting states of the two-dimensional Hubbard model. We present the self-energy calculated with the cellular dynamical mean-field theory…

Considering recent advancements and successes in the development of efficient quantum algorithms for electronic structure calculations --- alongside impressive results using machine learning techniques for computation --- hybridizing…

We present the construction of the ground state of the Gross-Pitaevskii-Poisson equations using genetic algorithms. By employing numerical solutions, we develop an empirical formula for the density that works within the considered parameter…

We consider the radial Schr\" odinger equation with the pseudo-Gaussian potential. By making an ansatz to the solution of the eigenvalue equation for the associate Hamiltonian, we arrive at the general exact eigenfunction. The values of…

Excitons in semiconductors and insulators consist of fermionic subsystems, electrons and holes, whose attractive interaction facilitates bound quasiparticles with quasi-bosonic character due to even-numbered pair spins. In the presence of a…

We find the ground-state energy of the Ising model using the Cascaded Variational Quantum Eigensolver (CVQE) algorithm with the Guided-Sampling Ansatz (GSA) using up to 63 qubits on a quantum computer. We study a heavy-hex lattice to match…

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…

The choice of exchange functional is a critical factor in determining the energy bandgap of semiconductors. Ab initio calculations using different exchange functionals, including the conventional generalized-gradient approximation (GGA)…

A GaAs/AlGaAs based two-qubit quantum device that allows the controlled generation and straightforward detection of entanglement by measuring a stationary current-voltage characteristic is proposed. We have developed a two-particle Green's…

For a quantum mechanical system with broken supersymmetry, we present a simple method of determining the ground state when the corresponding energy eigenvalue is sufficiently small. A concise formula is derived for the approximate ground…

Considering the increasing number of experimental results in the manufacturing process of quantum dots with different geometries, and the fact that most numerical methods that can be used to investigate quantum dots with non-trivial…

Quantum phase estimation (QPE) serves as a building block of many different quantum algorithms and finds important applications in computational chemistry problems. Despite the rapid development of quantum hardware, experimental…

Josephson junctions constructed from superconductor-semiconductor-superconductor heterostructures have been used to realize a variety of voltage-tunable superconducting quantum devices, including qubits and parametric amplifiers. To date…

We apply density functional theory, in the local density approximation, to a quasi-one-dimensional electron gas in order to quantify the effect of Coulomb and correlation effects in modulating, and therefore patterning, the charge density…

An efficient all-electron G$^0$W$^0$ method and a quasiparticle selfconsistent GW (QSGW) method for molecules are proposed in the molecular orbital space with the full random phase approximation. The convergence with basis set is examined.…

Self-consistent approaches to superfluid many-fermion systems in 3-dimensions (and subsequent time-dependent approaches) require a large number of diagonalizations of very large dimension hermitian matrices, which results in enormous…