相关论文: Multi-reference perturbation theory with Cholesky …

The widely used density matrix renormalization group (DRMG) method often fails to converge in systems with multiple length scales, such as lattice discretizations of continuum models and dilute or weakly doped lattice models. The local…

We report a way of wave function estimation for the density matrix renormalization group (DMRG) method applied to quantum systems, which has 2-site modulation, when the system size extension is necessary in both the finite and the infinite…

We apply the renormalization group optimized perturbation theory (RGOPT) to evaluate the quark contribution to the QCD pressure at finite temperatures and baryonic densities, at next-to-leading order (NLO). Our results are compared to NLO…

Wilson's numerical renormalization group (NRG) method for solving quantum impurity models yields a set of energy eigenstates that have the form of matrix product states (MPS). White's density matrix renormalization group (DMRG) for treating…

We report an approach for determination of zero-field splitting parameters from four-component relativistic calculations. Our approach involves neither perturbative treatment of spin-orbit interaction nor truncation of the spin-orbit…

The original formulation (Phys. Rev. Lett. 119, 063002, 2017) of the natural orbital functional - second-order M{\o}ller-Plesset (NOF-MP2) method is based on the MP2 that uses the canonical Hartree-Fock molecular orbitals. The current work…

A modified density matrix renormalization group (DMRG) algorithm is applied to the zigzag spin-1/2 chain with frustrated antiferromagnetic exchange $J_1$, $J_2$ between first and second neighbors. The modified algorithm yields accurate…

Ab initio description of point defects in semiconductors, characterized by in-gap states of significant multideterminant character, presents a longstanding theoretical challenge for density functional theory (DFT) methods. In this study, we…

We consider a two-dimensional electron gas (2DEG) formed at a near-ferroelectric interface and strongly coupled to polar phonons. Through a self-consistent microscopic many-body calculation, we show that the coupled system stabilizes a…

In this work the root to macroscopic quantum effects is revealed based on the quasiparticle model of collective excitations in an arbitrary degenerate electron gas. The $N$-electron quantum system is considered as $N$ streams coupled,…

Density matrix perturbation theory [Niklasson and Challacombe, Phys. Rev. Lett. 92, 193001 (2004)] is generalized to canonical (NVT) free energy ensembles in tight-binding, Hartree-Fock or Kohn-Sham density functional theory. The canonical…

We present a method which uses density functional theory (DFT) to treat transport through a single molecule connected to two conducting leads for the weak and intermediate coupling. This case is not accessible to standard non-equilibrium…

A degenerate perturbation $k\cdot p$ approach for effective mass calculations is implemented in the all-electron density functional theory (DFT) package WIEN2k. The accuracy is tested on major group IVA, IIIA-VA, and IIB-VIA semiconductor…

In the Density Matrix Renormalization Group (DMRG), multiple states must be included in the density matrix when properties beyond ground state are needed, including temperature dependence, time evolution, and frequency-resolved response…

We present a microscopic derivation of the nematic charge-density-wave (CDW) formation in cuprate superconductors based on the three-orbital d-p Hubbard model, by introducing the vertex correction (VC) into the charge susceptibility. The…

We present a Keldysh nonlinear sigma-model approach to the renormalization group analysis of the disordered electron liquid. We include both the Coulomb interaction and Fermi-liquid type interactions in the singlet and triplet channels into…

The nuclear velocity perturbation theory (NVPT) for vibrational circular dichroism (VCD) is derived from the exact factorization of the electron-nuclear wave function. This new formalism offers an exact starting point to include correction…

A momentum-space approach of the density-matrix renormalization-group (DMRG) method is developed. Ground state energies of the Hubbard model are evaluated using this method and compared with exact diagonalization as well as quantum…

Multireference density functional theory (MR-DFT) provides a pivotal microscopic framework for the description of the ground state properties, low-lying nuclear spectra and transition properties of atomic nuclei. Conventionally, practical…

We present an approach for the calculation of spin density distributions for molecules that require very large active spaces for a qualitatively correct description of their electronic structure. Our approach is based on the density-matrix…