相关论文: Transferability of self-energy correction in tight…

We prove uniqueness in the class of integrable and bounded nonnegative solutions in the energy sense to the Keller-Segel (KS) chemotaxis system. Our proof works for the fully parabolic KS model, it includes the classical parabolic-elliptic…

We develop an iterative diagonalization scheme in solving a one-body self-consistent-field equation in the transcorrelated (TC) method using a plane-wave basis set. Non-Hermiticity in the TC method is well handled with a block-Davidson…

For molecules and solids, we developed efficient MPI-parallel algorithms for evaluating the second-order exchange term with bare, statically screened, and dynamically screened interactions. We employ the resulting term in a fully…

Hedin's $GW$ approximation to the electronic self-energy has been impressively successful to calculate quasiparticle energies, such as ionization potentials, electron affinities, or electronic band structures. The success of this fairly…

Kohn-Sham regularizer (KSR) is a differentiable machine learning approach to finding the exchange-correlation functional in Kohn-Sham density functional theory (DFT) that works for strongly correlated systems. Here we test KSR for weak…

Following Hollins et al. [J. Phys.: Condens. Matter 29, 04LT01 (2017)], we invert the electronic ground state densities for various semiconducting and insulating solids calculated using several density functional approximations within the…

In a recent Letter, Baer et al. present a stochastic method for Kohn-Sham density functional theory calculations. Their convergence criterion is the self-averaging total energy per electron, which requires a number of statistical samples…

In this chapter, we provide a review of ground-state Kohn-Sham density-functional theory of electronic systems and some of its extensions, we present exact expressions and constraints for the exchange and correlation density functionals,…

Mechanistic understanding and rational design of complex chemical systems depend on fast and accurate predictions of electronic structures beyond individual building blocks. However, if the system exceeds hundreds of atoms, first-principles…

The band gaps, longitudinal and transverse effective masses, and deformation potentials of ScN in the rock-salt structure have been calculated employing G0W0-quasiparticle calculations using exact-exchange Kohn-Sham density functional…

Using an end-to-end differentiable implementation of the Kohn-Sham self-consistent field equations, we obtain an accurate neural network-based exchange and correlation (XC) functional of the electronic density. The functional is optimized…

Accurate wave-function descriptions of pristine and defected solids remain challenging due to the simultaneous presence of finite-size, basis-set, and correlation errors. While embedding techniques alleviate finite-size effects and…

Standard spin-density functionals for the exchange-correlation energy of a many-electron ground state make serious self-interaction errors which can be corrected by the Perdew-Zunger self-interaction correction (SIC). We propose a…

We propose an autonomous quantum error correction scheme using squeezed cat (SC) code against the dominant error source, excitation loss, in continuous-variable systems. Through reservoir engineering, we show that a structured dissipation…

Methods of bound-state QED that treat the self-energy contributions to the Lamb shift within the partial-wave expansion usually face the problem of slow convergence of the latter. Inspired by an approach formulated in [J. Sapirstein and K.…

We develop a microscopic theory of single-electron transport in N-S-N hybrid structures in the presence of applied magnetic field introducing vortex lines in a superconductor layer. We show that vortex cores in a thick and clean…

We propose a systematic method of analyzing pseudopotential transferability based on linear-response properties of the free atom, including self-consistent chemical hardness and polarizability. Our calculation of hardness extends the…

We find that for simple metal clusters a single-electron description of the ground state employing self-interaction correction (SIC) in the framework of local-density approximation strongly contaminates the high energy photoionization cross…

We study the quantum corrections to the polarizability of isolated metallic mesoscopic systems using the loop-expansion in diffusive propagators. We show that the difference between connected (grand-canonical ensemble) and isolated…

Belief propagation (BP) provides a scalable heuristic for contracting tensor networks on loopy graphs, but its success in quantum many-body settings has largely rested on empirical evidence. Developing upon a recently introduced…