相关论文: Hubbard-$U$ corrected Hamiltonians for non-self-co…

We performed density functional calculations to estimate the formation energies of intermetallic alloys. We used two semilocal approximations, the generalized gradient approximation (GGA) by Perdew-Burke-Ernzerhof (PBE) and the strongly…

The formalism of electronic density-functional-theory, with Hubbard-U corrections (DFT+U), is employed in a computational study of the energetics of U_{1-x} Ce_x O_2 mixtures. The computational approach makes use of a procedure which…

In this work we demonstrate that the heat bath configuration interaction (HCI) and its semistochastic extension can be used to treat relativistic effects and electron correlation on an equal footing in large active spaces to calculate the…

The electronic structure and thermodynamical properties of uranium trihydrides ($\alpha$-UH$_{3}$ and $\beta$-UH$_{3}$) have been studied using first-principles density functional theory. We find that inclusion of strong electronic…

Quantum and tensor network simulations have emerged as prominent sign-problem free approaches to lattice gauge theories. Unlike conventional Markov chain Monte Carlo methods, they are based on the Hamiltonian formulation. In this talk, we…

The ratios among the leading-order (LO) hadronic vacuum polarization (HVP) contributions to the anomalous magnetic moments of electron, muon and tau-lepton, $a_{\ell=e,\mu \tau}^{HVP,LO}$, are computed using lattice QCD+QED simulations. The…

In the present paper, a global Lindbladian ansatz is constructed which leads to thermalization at temperature $T$ to the Gibs state of the investigated system. This ansatz connects every two eigenstates of the Hamiltonian and leads to a…

Unscreened Hartree-Fock approximation (HFA) calculations for metallic Fe, Co, Ni, and Cu are presented, by using a quantum-chemical approach. We believe that these are the first HFA results to have been done for crystalline 3d transition…

Recently the damping of the collective charge (and spin) modes of interacting fermions in one spatial dimension was studied. It results from the nonlinear correction to the energy dispersion in the vicinity of the Fermi points. To…

The magnetic, noncollinear parametrization of Dudarev's DFT+$U$ method is generalized to fully-relativistic ultrasoft pseudopotentials. We present the definition of the DFT+$U$ total energy functional, and the calculation of forces and…

We developed a semiclassical approximation method in combination with an adaptive moment estimation optimizer (SCA + ADAM) approach based on the PyTorch plus CUDA library on a the graphics processing unit (GPU). This method was employed to…

Variational and perturbative relativistic energies are computed and compared for two-electron atoms and molecules with low nuclear charge numbers. In general, good agreement of the two approaches is observed. Remaining deviations can be…

HfO$_2$-based ferroelectrics have emerged as promising materials for advanced nanoelectronics, with their robust polarization and silicon compatibility making them ideal for high-density, non-volatile memory applications. Oxygen vacancies,…

First-principles dynamical CPA (Coherent-Potential Approximation) for electron correlations has been developed further by taking into account higher-order dynamical corrections with use of the asymptotic approximation. The theory is applied…

We investigate the quasiparticle band structure of anatase TiO2, a wide gap semiconductor widely employed in photovoltaics and photocatalysis. We obtain GW quasiparticle energies starting from density-functional theory (DFT) calculations…

It is shown that the random-phase approximation (RPA) method with its nonlinear generalization, which was previously considered as approximation, reproduces the exact solutions of the Lipkin model. The nonlinear RPA is based on an equation…

Bethe ansatz and bosonization procedures are used to describe the thermodynamics of the strong-coupled Hubbard chain in the \textit{spin-incoherent} Luttinger liquid (LL) regime: $J(\equiv 4t^2/U)\ll k_B T\ll E_F$, where $t$ is the hopping…

Transition-metal compounds pose serious challenges to first-principles calculations based on density-functional theory (DFT), due to the inability of most approximate exchange-correlation functionals to capture the localization of valence…

A variational solution procedure is reported for the many-particle no-pair Dirac-Coulomb-Breit Hamiltonian aiming at a parts-per-billion (ppb) convergence of the atomic and molecular energies, described within the fixed nuclei…

We provide a straightforward and numerically efficient procedure to perform local density approximation + Hubbard I (LDA+HIA) calculations, including self-consistency over the charge density, within the full potential linearized augmented…