相关论文: Orthogonal Polynomial Representation of Imaginary-…

The developments of quantum computing algorithms and experiments for atomic scale simulations have largely focused on quantum chemistry for molecules, while their application in condensed matter systems is scarcely explored. Here we present…

We extend a previously proposed rotation and truncation scheme to optimize quantum Anderson impurity calculations with exact diagonalization [PRB 90, 085102 (2014)] to density-matrix renormalization group (DMRG) calculations. The method…

We present an inhomogeneous dynamical mean field theory (I-DMFT) that is suitable to investigate electron-lattice interactions in non-translationally invariant and/or inhomogeneous systems. The presented approach, whose only assumption is…

Molecular Density Functional Theory (MDFT) offers an efficient implicit- solvent method to estimate molecule solvation free-energies whereas conserving a fully molecular representation of the solvent. Even within a second order ap-…

Orbital-free density functional theory (OF-DFT) is a promising method for large-scale quantum mechanics simulation as it provides a good balance of accuracy and computational cost. Its applicability to large-scale simulations has been aided…

We derive an exact closed-form representation for the Euclidean thermal Green function of the two-dimensional (2D) free massless scalar field in coordinate space. This can be interpreted as the real part of a complex analytic function of a…

We examine the out-of-equilibrium dynamical evolution of density profiles of ultrasoft particles under time-varying external confining potentials in three spatial dimensions. The theoretical formalism employed is the dynamical density…

This paper studies DFT models for homogeneous 2D materials in 3D space, under a constant perpendicular magnetic field. We show how to reduce the three--dimensional energy functional to a one--dimensional one, similarly as in our previous…

The essential quantum many-body physics of an ultracold quantum gas relies on the single-particle Green's functions.\ We demonstrate that it can be extracted by the spectrum of electromagnetically induced transparency (EIT).\ The…

In our previous work (E. Kogan, Phys. Rev. B 84, 115119 (2011)) we presented calculation of RKKY interaction between two magnetic impurities in graphene based on Matsubara Green's functions (MGF) in the coordinate -- imaginary time…

Determining ground state energies of quantum systems by hybrid classical/quantum methods has emerged as a promising candidate application for near-term quantum computational resources. Short of large-scale fault-tolerant quantum computers,…

This introduction to Green's functions is based on their role as kernels of differential equations. The procedures to construct solutions to a differential equation with an external source or with an inhomogeneity term are put together to…

For treating correlated electronic systems on quantum computers, we propose a quantum-classical hybrid scheme for dynamical mean-field theory (DMFT). In the quantum part of the scheme, we use modified quantum phase estimation (QPE) circuits…

This article is devoted to deduce the expression of the Green's function related to a general constant coefficients fractional difference equation coupled to Dirichlet conditions. In this case, due to the points where some of the fractional…

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…

We present an accurate implementation of total energy calculations into the local density approximation plus dynamical mean-field theory (LDA+DMFT) method. The electronic structure problem is solved through the full potential linear…

Learning the Green's function using deep learning models enables to solve different classes of partial differential equations. A practical limitation of using deep learning for the Green's function is the repeated computationally expensive…

The popular, stable, robust and computationally inexpensive cubic spline interpolation algorithm is adopted and used for finite temperature Green's function calculations of realistic systems. We demonstrate that with appropriate…

We introduce new and robust decompositions of mean-field Hartree-Fock (HF) and Kohn-Sham density functional theory (KS-DFT) relying on the use of localized molecular orbitals and physically sound charge population protocols. The new…

To go beyond Gaussian approximation to the Hohenberg-Kohn free energy playing the key role in the density functional theory (DFT), the density functional \textit{integral} representation would be relevant, because field theoretical approach…