Related papers: Unitary transformations within density matrix embe…
We present an efficient algorithm for one- and two-component relativistic exact-decoupling calculations. Spin-orbit coupling is thus taken into account for the evaluation of relativistically transformed (one-electron) Hamiltonian. As the…
The effective low-energy models of the Hubbard model are usually derived from perturbation theory. Here we derive the effective model of the Hubbard model in spin space and t-J space using a unitary transformation from numerical…
We present a physically intuitive matrix approach for wave imaging and characterization in scattering media. The experimental proof-of-concept is performed with ultrasonic waves, but this approach can be applied to any field of wave physics…
The Density Matrix Renormalization Group (DMRG) method has become a prominent tool for simulating strongly correlated electronic systems characterized by dominant static correlation effects. However, capturing the full scope of electronic…
Given a set of Kohn-Sham orbitals from an insulating system, we present a simple, robust, efficient and highly parallelizable method to construct a set of, optionally orthogonal, localized basis functions for the associated subspace. Our…
The marriage of density functional theory (DFT) and deep learning methods has the potential to revolutionize modern computational materials science. Here we develop a deep neural network approach to represent DFT Hamiltonian (DeepH) of…
This paper presents a renormalization approach to many-particle systems. By starting from a bare Hamiltonian ${\cal H}= {\cal H}_0 +{\cal H}_1$ with an unperturbed part ${\cal H}_0$ and a perturbation ${\cal H}_1$,we define an effective…
Modified Hamiltonians are used in the field of geometric numerical integration to show that symplectic schemes for Hamiltonian systems are accurate over long times. For nonlinear systems the series defining the modified Hamiltonian usually…
The idea of using fragment embedding to circumvent the high computational scaling of accurate electronic structure methods while retaining high accuracy has been a long-standing goal for quantum chemists. Traditional fragment embedding…
Reduced density matrix functional theory for the case of solids is presented and a new exchange correlation functional based on a fractional power of the density matrix is introduced. We show that compared to other functionals, this…
Based on multiple simulation trajectories, which started from dispersively selected initial conformations, the weighted ensemble dynamics method is designed to robustly and systematically explore the hierarchical structure of complex…
In this work we get insight into the impact of reduced density matrix functionals on the quality of removal/addition energies obtained using the Extended Koopmans' Theorem (EKT). Within reduced density matrix functional theory (RDMFT) the…
Exact diagonalization is a powerful numerical method to study isolated quantum many-body systems. This paper provides a review of numerical algorithms to diagonalize the Hamiltonian matrix. Symmetry and the conservation law help us perform…
In this paper, we investigate the energy minimization model of the ensemble Kohn-Sham density functional theory for metallic systems, in which a pseudo-eigenvalue matrix and a general smearing approach are involved. We study the invariance…
The low temperature thermodynamics of correlated 1D fermionic models with spin and charge degrees of freedom is obtained by exact diagonalization (ED) of small systems and followed by density matrix renormalization group (DMRG) calculations…
Recently a procedure by generalized density matrix (GDM) is proposed for calculating a collective/bosonic Hamiltonian microscopically from the shell-model Hamiltonian. In this work we examine the validity of the method by comparing the GDM…
Electronic band structure is a cornerstone of condensed matter physics and materials science. Conventional methods like Wannier interpolation (WI), which are commonly used to interpolate band structures onto dense k-point grids, often…
We analyze the one-dimensional extended Hubbard model with a single static impurity by using a computational technique based on the functional renormalization group. This extends previous work for spinless fermions to spin-1/2 fermions. The…
A promising approach to study condensed-matter systems is to simulate them on an engineered quantum platform. However, achieving the accuracy needed to outperform classical methods has been an outstanding challenge. Here, using eighteen…
A new efficient numerical algorithm for interacting fermion systems is proposed and examined in detail. The ground state is expressed approximately by a linear combination of numerically chosen basis states in a truncated Hilbert space. Two…