相关论文: Self-energy embedding theory (SEET) for periodic s…
Generic rotationally invariant random matrix models satisfy a simple relation: the probability distribution of off-diagonal elements and the one of half the difference between any two diagonal elements coincide. In the spirit of the…
The method and status of a study to provide numerical, high-precision values of the self-energy level shift in hydrogen and hydrogen-like ions is described. Graphs of the self energy in hydrogen-like ions with nuclear charge number between…
We have applied the Finite Element Method to the self-consistent electronic structure calculations of molecules and solids for the first time. In this approach all the calculations are performed in "real space" and the use of non-uniform…
We demonstrate in the present study that self-consistent calculations based on the self-energy functional theory (SFT) are possible for the electronic structure of realistic systems in the context of quantum chemistry. We describe the…
Despite the unitary evolution of closed quantum systems, long-time expectation of local observables are well described by thermal ensembles, providing the foundation of quantum statistical mechanics. A promising route to understanding this…
We derive the Eigenstate Thermalization Hypothesis (ETH) from a random matrix Hamiltonian by extending the model introduced by J. M. Deutsch [Phys. Rev. A 43, 2046 (1991)]. We approximate the coupling between a subsystem and a many-body…
The pair-coupled-cluster doubles (pCCD) method has emerged as a viable approach for quantum-chemical studies of strongly correlated systems. Despite its lower formal scaling (O(N$^4$)) compared to other versions of coupled cluster (CC)…
The discrete Fourier transform is approximated by summing over part of the terms with corresponding weights. The approximation reduces significantly the requirement for computer memory storage and enhances the numerical computation…
We comment on article by Yi Zhang , Hanna Terletska, Ka-Ming Tam, Yang Wang, Markus Eisenbach, Liviu Chioncel, and Mark Jarrell [Phys. Rev. B {\bf 100}, 054205 (2019)]\cite{Zhang} in which to study substitution disordered systems, they…
Scattering by an isolated defect embedded in a dielectric medium of two dimensional periodicity is of interest in many sub-fields of electrodynamics. Present approaches to compute this scattering rely either on the Born approximation and…
We formulate a unified definition of the statistical effective temperature (SET) for finite-dimensional classical and quantum systems using dimension-dependent indices of purity derived from the eigenvalue spectrum. This spectral approach…
Machine learning models are changing the paradigm of molecular modeling, which is a fundamental tool for material science, chemistry, and computational biology. Of particular interest is the inter-atomic potential energy surface (PES). Here…
Quantum embedding theories are playing an increasingly important role in bridging different levels of approximation to the many body Schr\"odinger equation in physics, chemistry and materials science. In this paper, we present a linear…
A generalized Green's function theory is developed to simulate the inelastic electron tunneling spectroscopy (IETS) of molecular junctions. It has been applied to a realistic molecular junction with an octanedithiolate embedded between two…
Bootstrap embedding (BE) is a recently developed electronic structure method that has shown great success at treating electron correlation in molecules. Here, we extend BE to treat surfaces and solids where the wave function is represented…
Realistic nucleon-nucleon interaction induce correlations to the nuclear many-body system which lead to a fragmentation of the single-particle strength over a wide range of energies and momenta. We address the question of how this…
This work explores the use of joint density-functional theory, a new form of density-functional theory for the ab initio description of electronic systems in thermodynamic equilibrium with a liquid environment, to describe electrochemical…
We provide new existence and uniqueness results for the discrete-time Hamilton (DTH) equations of a symplectic-energy-momentum (SEM) integrator. In particular, we identify points in extended-phase space where the DTH equations of SEM…
We present an efficient and accurate method for calculating electronic structure and related properties of random alloys with a proper treatment of local environment effects. The method is a generalization of the locally self-consistent…
The Schroedinger equation with an energy-dependent complex absorbing potential, associated with a scattering system, can be reduced for a special choice of the energy-dependence to a harmonic inversion problem of a discrete pseudo-time…