Related papers: Core reconstruction in pseudopotential calculation…
By partitioning the electron density into subsystem contributions, the Frozen Density Embedding (FDE) formulation of subsystem DFT has recently emerged as a powerful tool for reducing the computational scaling of Kohn--Sham DFT. To date,…
We present an implementation of the $GW$ space-time approach that allows cubic-scaling all-electron calculations with standard Gaussian basis sets without exploiting any localization nor sparsity considerations. The independent-electron…
Suppression of rectification at metal--Mott-insulator interfaces, which is previously shown by numerical solutions to the time-dependent Schr\"odinger equation and experiments on real devices, is reinvestigated theoretically by…
Employing a local formula for the electron-electron interaction energy, we derive a self-consistent approximation for the total energy of a general $N$-electron system. Our scheme works as a local variant of the Thomas-Fermi approximation…
A scheme is developed for creating pseudopotentials for use in correlated-electron calculations. Pseudopotentials for the light elements H, Li, Be, B, C, N, O, and F, are reported, based on data from high-level quantum chemical…
We study the numerical solution of the non-relativistic Schr\"{o}dinger equation for two-electron atoms in ground and excited S-states using pseudospectral (PS) methods of calculation. The calculation achieves convergence rates for the…
Precise calculations of core properties in heavy-atom systems which are described by the operators heavily concentrated in atomic cores, like to hyperfine structure and P,T-parity nonconservation effects, usually require accounting for…
We establish exponential localization for a multi-particle Anderson model in a Euclidean space of an arbitrary dimension, in presence of a non-trivial short-range interaction and an alloy-type random external potential. Specifically, we…
Using a novel self-consistent implementation of Hedin's GW perturbation theory we calculate space and energy dependent self-energy for a number of materials. We find it to be local in real space and rapidly convergent on second-- to third--…
A numerical renormalization group technique recently developed by one of us is used to analyse the Coulomb pseudopotential (${\mu^*}$) in ${{\rm C}_{60}}$ for a variety of bare potentials. We find a large reduction in ${\mu^*}$ due to…
We comment on article by Yi Zhang , Hanna Terletska, Ka-Ming Tam, Yang Wang, Markus Eisenbach, Liviu Chioncel, and Mark Jarrell [Phys. Rev. B {\bf 100}, 054205 (2019)]\cite{Zhang} in which to study substitution disordered systems, they…
Quantum embedding schemes have the potential to significantly reduce the computational cost of first principles calculations, whilst maintaining accuracy, particularly for calculations of electronic excitations in complex systems. In this…
The pair-coupled-cluster doubles (pCCD) method has emerged as a viable approach for quantum-chemical studies of strongly correlated systems. Despite its lower formal scaling (O(N$^4$)) compared to other versions of coupled cluster (CC)…
We present in full detail a newly developed formalism enabling density functional perturbation theory (DFPT) calculations from a DFT+$U$ ground state. The implementation includes ultrasoft pseudopotentials and is valid for both insulating…
We consider the problem of recovering a unitary eigendecomposition of a complex unitary matrix from that of its embedded real-valued formulation. Such formulations arise naturally in scientific computing workflows that employ…
Green's function provides an inherent connection between theoretical analysis and numerical methods for elliptic partial differential equations, and general absence of its closed-form expression necessitates surrogate modeling to guide the…
We propose a new embedding method for a single vector and for a pair of vectors. This embedding method enables: a) efficient classification and regression of functions of single vectors; b) efficient approximation of distance functions; and…
The total energy and electron addition and removal spectra can in principle be obtained exactly from the one-body Green's function. In practice, the Green's function is obtained from an approximate self-energy. In the framework of many-body…
In this work we implement the self-consistent Thomas-Fermi-Poisson approach to a homogeneous two dimensional electron system (2DES). We compute the electrostatic potential produced inside a semiconductor structure by a quantum-point-contact…
We present a new approach to the reduction of one-loop amplitudes obtained by reconstructing the tensorial expression of the scattering amplitudes. The reconstruction is performed at the integrand level by means of a sampling in the…