相关论文: Periodic Local Coupled-Cluster Theory for Insulato…

We derive the coupled-cluster doubles (CCD) amplitude equations by introduction of the particle-hole-time decoupled electronic self-energy. The resulting analysis leads to an expression for the ground state correlation energy that is…

We propose a self-consistent approximate solution of the disordered Kondo-lattice model (KLM) to get the interconnected electronic and magnetic properties of 'local-moment' systems like diluted ferromagnetic semiconductors. Aiming at…

The projection-based quantum embedding method is applied to electronically excited states of valence, Rydberg, and charge-transfer character, valence- and core-ionized states, as well as bound and temporary radical anions. We embed…

While providing a highly accurate framework for simulating laser-induced many-electron dynamics in atom and molecules, including linear and nonlinear steady-state and transient absorption spectra, time-dependent coupled-cluster theory does…

We extend the single-site coherent potential approximation (CPA) to include the effects of non-local disorder correlations (alloy short-range order) on the electronic structure of random alloy systems. This is achieved by mapping the…

The ordered alloy La_2Li_{0.5}Cu_{0.5}O_4 is found to be a band insulator in local density approximation (LDA) calculations with the unoccupied conduction band having predominantly d_{x^2-y^2}-symmetry and substantial weight in O…

We present an efficient implementation of ab initio many-body quantum embedding and local correlation methods for infinite periodic systems through translational symmetry adapted interpolative separable density fitting, an approach which…

We present a dynamical mean-field theory (DMFT) study of the charge and orbital correlations in finite-size La$_{0.5}$Ca$_{0.5}$MnO$_3$ (LCMO) nanoclusters. Upon nanostructuring LCMO to clusters of 3 nm diameter, the size reduction induces…

A novel approach to electronic correlations and magnetism of crystals based on realistic electronic structure calculations is reviewed. In its simplest form it is a combination of the ``local density approximation'' (LDA) and the dynamical…

We demonstrate how ab initio cluster calculations including the full Coulomb vertex can be done in the basis of the localized, generalized Wannier orbitals which describe the low-energy density functional (LDA) band structure of the…

A new method that accurately describes strongly correlated states and captures dynamical correlation is presented. It is derived as a modification of coupled-cluster theory with single and double excitations (CCSD) through consideration of…

We present an ab initio quantum theory of the metal-insulator transition in Ti$_2$O$_3$. The recently developed cluster LDA+DMFT scheme is applied to describe the many-body features of this compound. The conventional single site DMFT cannot…

The recently developed selected columns of the density matrix (SCDM) method [J. Chem. Theory Comput. 11, 1463, 2015] is a simple, robust, efficient and highly parallelizable method for constructing localized orbitals from a set of…

Motivated by recent experimental progress on various cluster Mott insulators, we study an extended Hubbard model on a breathing Kagom\'{e} lattice with a single electron orbital and $1/6$ electron filling. Two distinct types of cluster…

The accurate calculation of excited state properties of interacting electrons in the condensed phase is an immense challenge in computational physics. Here, we use state-of-the-art equation-of-motion coupled-cluster theory with single and…

Wave functions based on electron-pair states provide inexpensive and reliable models to describe quantum many-body problems containing strongly-correlated electrons, given that broken-pair states have been appropriately accounted for by,…

The structure of oxide-supported metal nanoclusters plays an essential role in their sharply enhanced catalytic activity over bulk metals. Simulations provide the atomic-scale resolution needed to understand these systems. However, the…

In order to explore the effects of high levels of electron correlation on the real-time coupled cluster formalism and algorithmic behavior, we introduce a time-dependent implementation of the CC3 singles, doubles and approximate triples…

We introduce a range-separation approximation to coupled cluster doubles (CCD) theory that successfully overcomes limitations of regular CCD when applied to the uniform electron gas. We combine the short-range ladder channel with the…

We present a detailed derivation and discussion of cavity Born-Oppenheimer coupled cluster (CBO-CC) theory and address cavity-modified electron correlation in the vibrational strong coupling regime. Methodologically, we combine the recently…