相关论文: Self-energy embedding theory (SEET) for periodic s…
A model one-dimensional self consistent steady state collisionless self-gravitating system in which all the particles have the same energy is presented. This has the remarkable property that the position and velocity of the particles…
This work presents an innovative method for point set self-embedding, that encodes the structural information of a dense point set into its sparser version in a visual but imperceptible form. The self-embedded point set can function as the…
Optical properties of materials related to light absorption and scattering are explained by the excitation of electrons. The Bethe-Salpeter equation is the state-of-the-art approach to describe these processes from first principles (ab…
The Eigenstate Thermalization Hypothesis (ETH) is a framework for discussing thermal behavior originating from chaotic dynamics in isolated many-body quantum systems. The PXP model, where certain states do not thermalize, has been compared…
On the assumption that experimentally validated tabulated thermodynamic properties of saturated fluids published by the National Institute of Standards and Technology are accurate, a theoretical thermodynamic cycle can be demonstrated that…
In this work we present a simulation of the semiconductor electrodes of photoelectrochemical (PEC) water splitting cells based on the nonequilibrium Green's function (NEGF) formalism. While the performance of simple PEC cells can be…
Quantum embedding methods enable the study of large, strongly correlated quantum systems by (usually self-consistent) decomposition into computationally manageable subproblems, in the spirit of divide-and-conquer methods. Among these,…
We present an efficient implementation of a surface Green's-function method for atomistic modeling of surfaces within the framework of density functional theory using a pseudopotential localized basis set approach. In this method, the…
We present a nonequilibrium strong-coupling approach to inhomogeneous systems of ultracold atoms in optical lattices. We demonstrate its application to the Mott-insulating phase of a two-dimensional Fermi-Hubbard model in the presence of a…
We demonstrate in this work the transferability of self-energy(SE) correction(SEC) of Kohn-Sham(KS) single particle states from smaller to larger systems, when mapped through localized orbitals constructed from the KS states. The approach…
We investigate the eigenstate thermalization hypothesis (ETH) in d+1 dimensional conformal field theories by studying reduced density matrices in energy eigenstates. We show that if local probes of high energy primary eigenstates satisfy…
We present an efficient method for simulating Coulomb systems confined by metal electrodes. The approach relies on Green functions techniques to obtain the electrostatic potential for an infinite periodically replicated system. This avoids…
This paper proposes a single-domain dual-reciprocity inclusion-based boundary element method (DR-iBEM) for a three-dimensional fully bonded bi-layered composite embedded with ellipsoidal inhomogeneities under transient/harmonic thermal…
We derive an exact representation of the exchange-correlation energy within density functional theory (DFT) which spawns a class of approximations leading to correct long-range asymptotic behavior. In what amounts to be the simplest…
We apply Quantum Monte Carlo technique to analyze the non equlibrium state of a trapped 1d Bose gas just after the quenching of the confining potential. As a matter of fact we solve the time dependent Schroedinger equation for the system of…
The presented paper concentrates on the boundary element method (BEM) for the heat equation in three spatial dimensions. In particular, we deal with tensor product space-time meshes allowing for quadrature schemes analytic in time and…
We present a quantum electronic embedding method derived from the exact factorization approach to calculate static properties of a many-electron system. The method is exact in principle but the practical power lies in utilizing input from a…
Hedin's scheme is solved with the inclusion of the vertex function ($GW\Gamma$) for a set of small molecules. The computational scheme allows for the consistent inclusion of the vertex both at the polarizability level and in the…
Hybrid spectral-spatial representations are introduced to rapidly calculate periodic scalar and dyadic Green's functions of the Helmholtz equation for 2D and 3D configurations with a 1D (linear) periodicity. The presented schemes work…
We consider the single hole dynamics in a modified $t-J$ model at finite temperature. The modified model includes a next nearest ($t'$) and next-next nearest ($t''$) hopping. The model has been considered before in the zero temperature…