Extending density matrix embedding: A static two-particle theory

نویسندگان

چکیده

We introduce extended density matrix embedding theory (EDMET), a static quantum explicitly self-consistent with respect to local two-body physics. This overcomes the biggest practical and conceptual limitation of more traditional one-body methods, namely lack screening treatment longer-range interactions. algebraic zero-temperature augments interacting cluster model minimal number bosons from description full system correlations via random phase approximation, admits an analytic approach build Coulomb-exchange-correlation kernel. For Hubbard models nonlocal interactions, this leads accurate transitions, quantities, dynamics. also move towards ab initio systems Parriser-Parr-Pople conjugated coronene derivatives, finding good agreement experimental optical gaps.

برای دانلود رایگان متن کامل این مقاله و بیش از 32 میلیون مقاله دیگر ابتدا ثبت نام کنید

اگر عضو سایت هستید لطفا وارد حساب کاربری خود شوید

منابع مشابه

Density Matrix Embedding: A Strong-Coupling Quantum Embedding Theory.

We extend our density matrix embedding theory (DMET) [Phys. Rev. Lett.2012, 109, 186404] from lattice models to the full chemical Hamiltonian. DMET allows the many-body embedding of arbitrary fragments of a quantum system, even when such fragments are open systems and strongly coupled to their environment (e.g., by covalent bonds). In DMET, empirical approaches to strong coupling, such as link ...

متن کامل

Five years of density matrix embedding theory

Density matrix embedding theory (DMET) describes finite fragments in the presence of a surrounding environment. In contrast to most embedding methods, DMET explicitly allows for quantum entanglement between both. In this chapter, we discuss both the ground-state and response theory formulations of DMET, and review several applications. In addition, a proof is given that the local density of sta...

متن کامل

Improved tensor-product expansions for the two-particle density matrix

Gábor Csányi,* Stefan Goedecker, and T. A. Arias Department of Physics, Massachusetts Institute of Technology, Cambridge, Massachusetts 02139 Département de Recherche Fondamentale sur la Matière Condensée, SP2M/NM, CEA-Grenoble, 38054 Grenoble cedex 9, France Laboratory of Atomic and Solid State Physics, Cornell University, Ithaca, New York 14853 ~Received 20 July 2001; published 20 February 2002!

متن کامل

Density matrix embedding: a simple alternative to dynamical mean-field theory.

We introduce density matrix embedding theory (DMET), a quantum embedding theory for computing frequency-independent quantities, such as ground-state properties, of infinite systems. Like dynamical mean-field theory, DMET maps the bulk interacting system to a simpler impurity model and is exact in the noninteracting and atomic limits. Unlike dynamical mean-field theory, DMET is formulated in ter...

متن کامل

A real-time extension of density matrix embedding theory for non-equilibrium electron dynamics.

We introduce real-time density matrix embedding theory (DMET), a dynamical quantum embedding theory for computing non-equilibrium electron dynamics in strongly correlated systems. As in the previously developed static DMET, real-time DMET partitions the system into an impurity corresponding to the region of interest coupled to the surrounding environment, which is efficiently represented by a q...

متن کامل

ذخیره در منابع من


  با ذخیره ی این منبع در منابع من، دسترسی به آن را برای استفاده های بعدی آسان تر کنید

ژورنال

عنوان ژورنال: Physical review

سال: 2021

ISSN: ['0556-2813', '1538-4497', '1089-490X']

DOI: https://doi.org/10.1103/physrevb.104.245114