Related papers: Tensor hypercontraction for self-consistent vertex…
We study the best low-rank Tucker decomposition of symmetric tensors. The motivating application is decomposing higher-order multivariate moments. Moment tensors have special structure and are important to various data science problems. We…
We extend the two-particle self-consistent method proposed by Vilk and Tremblay (J. Phys. I France 7, 1309-1368 (1997)) to study superconductivity in multi-orbital systems. Starting with the sum rules for the spin and charge…
Best rank-one approximation is one of the most fundamental tasks in tensor computation. In order to fully exploit modern multi-core parallel computers, it is necessary to develop decoupling algorithms for computing the best rank-one…
We present a theory for the electron-temperature dependence $T_{el}$ of optical second harmonic generation (SHG). Such an analysis is required to study the dynamics of metallic systems with many hot electrons not at equilibrium with the…
We study the mechanism of orbital/spin fluctuations due to multiorbital Coulomb interaction in iron-based superconductors, going beyond the random-phase-approximation. For this purpose, we develop a self-consistent vertex correction (SC-VC)…
An efficient implementation of the self-consistent GW method in the FlapwMBPT code (https://www.bnl.gov/cmpmsd/flapwmbpt/) is presented. It features the evaluation of polarizability and self-energy which scales linearly with respect to the…
On the basis of the self-consistent calculation scheme for the electron self-energy with the use of the three-point vertex function always satisfying the Ward identity, we find that the obtained quasiparticle dispersion in the normal state…
A few approximate schemes to solve the Hedin equations self-consistently introduced in (Phys. Rev. B 94, 155101 (2016)) are explored and tested for the 3D electron gas at metallic densities. We calculate one electron spectra, dielectric…
Numerical computations and methods have become increasingly crucial in the study of spin foam models across various regimes. This paper adds to this field by introducing new algorithms based on tensor network methods for computing…
In the framework of multidimensional Compressed Sensing (CS), we introduce an analytical reconstruction formula that allows one to recover an $N$th-order $(I_1\times I_2\times \cdots \times I_N)$ data tensor $\underline{\mathbf{X}}$ from a…
Using seven semiconductors/insulators with band gaps covering the range from 1 eV to 10 eV we systematically explore the performance of two different variants of self-consistency associated with famous Hedin's system of equations: the full…
We present an efficient and accurate implementation of hybrid exchange-correlation (XC) functionals in the SIESTA code, enabling large-scale simulations based on Hartree-Fock-type exact exchange combined with strictly localized numerical…
We use state- and time-resolved coherent Raman spectroscopy to study the rotational dynamics of oxygen molecules in ultra-high rotational states. While it is possible to reach rotational quantum numbers up to $N \approx 50$ by increasing…
Recently, Tao and Mo (TM) proposed an accurate all-purpose nonempirical meta-generalized gradient approximation (meta-GGA). The exchange part was derived from the density matrix approximation, while the correlation part is based on a…
The processability and optoelectronic properties of organic semiconductors can be tuned and manipulated via chemical design. The substitution of the alkyl side chains by oligoethers has recently been successful for applications such as…
Realizing the potential for predictive density functional calculations of matter under extreme conditions depends crucially upon having an exchange-correlation (XC) free energy functional accurate over a wide range of state conditions.…
We have developed and implemented a self-consistent density functional method using standard norm-conserving pseudopotentials and a flexible, numerical LCAO basis set, which includes multiple-zeta and polarization orbitals. Exchange and…
The most widely-used density functionals for the exchange-correlation energy are inexact for one-electron systems. Their self-interaction errors can be severe in some applications. The problem is not only to correct the self-interaction…
Second harmonic generation (SHG) is a nonlinear optical response arising exclusively from broken inversion symmetry in the electric-dipole limit. Recently, SHG has attracted widespread interest as a versatile and noninvasive tool for…
We develop a method that can constrain any local exchange-correlation potential to preserve ba-sic exact conditions. Using the method of Lagrange multipliers, we calculate for each set of given Kohn-Sham orbitals, a constraint-preserving…