Related papers: RTGW2020: A powerful implementation of DFT + Gutzw…
In this paper, the unified gas-kinetic wave-particle (UGKWP) method is further developed for diatomic gas with the energy exchange between translational and rotational modes for flow study in all regimes. The multiscale transport mechanism…
We propose a Monte Carlo method, which is a hybrid method of the quantum Monte Carlo method and variational Monte Carlo theory, to study the Hubbard model. The theory is based on the off-diagonal and the Gutzwiller type correlation factors…
Variational methods are highly valuable computational tools for solving high-dimensional quantum systems. In this paper, we explore the effectiveness of three variational methods: the density matrix renormalization group (DMRG), Boltzmann…
Orbital-optimized density functional theory (DFT) has emerged as an alternative to time-dependent (TD) DFT capable of describing difficult excited states with significant electron density redistribution, such as charge-transfer, Rydberg,…
We find the Gutzwiller projected Fermi sea wave function(GWF) has the correct phase structure to describe the kink nature of the doped holes in the ground state of the one dimensional $t-J$ model. We find the failure of the GWF for general…
We describe the quantum dynamics of the Hubbard model at semi-classical level, by implementing the Time-Dependent Variational Principle (TDVP) procedure on appropriate macroscopic wavefunctions constructed in terms of su(2)-coherent states.…
The negativity of the discrete Wigner functions (DWFs) is a measure of non-classicality and is often used to quantify the degree of quantum coherence in a system. The study of Wigner negativity and its evolution under different quantum…
The Gutzwiller wave function solution of the $t$-$J$-$U$ model is considered for the bilayer high-T$_C$ superconductor by using the so-called diagrammatic expansion method. The focus is on the influence of the interlayer effects on the…
The study of ground-state properties of the Fermi-Hubbard model is a long-lasting task in the research of strongly correlated systems. Owing to the exponentially growing complexity of the system, a quantitative analysis usually demands high…
DFT+X methods, such as DFT+U and DFT+DMFT, are important supplements to standard density functional theory when strong on-site Coulomb interactions are present. However, the involvement of external parameters in the underlying model…
The dynamical mean field theory (DMFT) has become a standard technique for the study of strongly correlated models and materials overcoming some of the limitations of density functional approaches based on local approximations. An important…
The density functional theory (DFT)+U method based on the linear response (LR) theory was applied to investigate the electronic structures of Co-based ternary full Heusler alloy Co$_2Y$Si for exploring half-metallic (HM) ferromagnets with a…
In this paper, a gradient flow model is proposed for conducting ground state calculations in Wigner formalism of many-body system in the framework of density functional theory. More specifically, an energy functional for the ground state in…
The Discrete Gabor Transform (DGT) is the most commonly used transform for signal analysis and synthesis using a linear frequency scale. It turns out that the involved operators are rich in structure if one samples the discrete phase space…
A standard method to obtain information on a quantum state is to measure marginal distributions along many different axes in phase space, which forms a basis of quantum state tomography. We theoretically propose and experimentally…
We investigate the ground-state phase diagram of the two-dimensional Hubbard model based on the optimization variational Monte Carlo method. We use a wave function that is an off-diagonal type given as $\psi=\exp(-\lambda K)P_G\psi_0$,…
Dynamical and variational frameworks have long been viewed as distinct paradigms. In particular, in quantum embedding (QE) frameworks, dynamical mean-field theory (DMFT) captures nonperturbative dynamical correlations through a…
The two-dimensional repulsive Hubbard model has been investigated by a variety of methods, from small to large U. Superconductivity with d-wave symmetry is consistently found close to half filling. After a brief review of the various…
Using the single-site Gutzwiller method, we theoretically study the ground state and the interspecies entanglement properties of interexchange symmetric multi-component (two- and three-) bosonic mixtures in an optical lattice, and the…
The Mott-Hubbard metal-insulator transition is studied within a simplified version of the Dynamical Mean-Field Theory (DMFT) in which the coupling between the impurity level and the conduction band is approximated by a single pole at the…