Related papers: Tensor hypercontraction for self-consistent vertex…
We present a new general relativistic (GR) code for hydrodynamic supernova simulations with neutrino transport in spherical and azimuthal symmetry (1D/2D). The code is a combination of the CoCoNuT hydro module, which is a Riemann-solver…
We present a new tensor network algorithm for calculating the partition function of interacting quantum field theories in 2 dimensions. It is based on the Tensor Renormalization Group (TRG) protocol, adapted to operate entirely at the level…
OCTO-TIGER is an astrophysics code to simulate the evolution of self-gravitating and rotat-ing systems of arbitrary geometry based on the fast multipole method, using adaptive mesh refinement. OCTO-TIGER is currently optimised to simulate…
A new, very fast, implementation of the exact (Fock) exchange operator for electronic structure calculations within the plane-wave pseudopotential method is described in detail for both molecular and periodic systems, and carefully…
We investigate the theoretical foundations of the simulated tempering method and use our findings to design efficient algorithms. Employing a large deviation argument first used for replica exchange molecular dynamics [Plattner et al., J.…
Shrinking spintronic devices to the nanoscale ultimately requires localized control of individual atomic magnetic moments. At these length scales, the exchange interaction plays important roles, such as in the stabilization of…
Exchange interaction strongly influences the long-range behaviour of localised electron orbitals. It violates the oscillation theorem (creates extra nodes) and produces a power-law decay instead of the usual exponential decrease at large…
The cone of positive-semidefinite (PSD) matrices is fundamental in convex optimization, and we extend this notion to tensors, defining PSD tensors, which correspond to separable quantum states. We study the convex optimization problem over…
The theoretical formulation and numerical evaluation of the vertex corrections in multiorbital techniques of theories of electronic properties of random alloys are analyzed. It is shown that current approaches to static transport properties…
We present an efficient, linear-scaling implementation for building the (screened) Hartree-Fock exchange (HFX) matrix for periodic systems within the framework of numerical atomic orbital (NAO) basis functions. Our implementation is based…
Large-scale nonconvex optimization problems are ubiquitous in modern machine learning, and among practitioners interested in solving them, Stochastic Gradient Descent (SGD) reigns supreme. We revisit the analysis of SGD in the nonconvex…
Low-dimensional semiconducting ferromagnets have attracted considerable attention due to their promising applications as nano-size spintronics. However, realizing robust ferromagnetic couplings that can survive at high temperature is…
We present a new linear scaling method for the energy minimization step of semiempirical and first-principles Hartree-Fock and Kohn-Sham calculations. It is based on the self-consistent calculation of the optimum localized orbitals of any…
We introduce single and double particle-hole excitations in the recently revived spin-projected Hartree-Fock. Our motivation is to treat static correlation with spin-projection and recover the residual correlation, mostly dynamic in nature,…
This chapter of "The Oxford Handbook of Nanoscience and Technology: Frontiers and Advances" reviews nonequilibrium Green function (NEGF) approach to modeling spin current generation, transport, and detection in semiconductor nanostructures…
This paper proposes a sequential convex relaxation method for obtaining feasible and near-globally optimal solutions for unit commitment (UC) with AC transmission constraints. First, we develop a second-order cone programming (SOCP)…
The Hartree-Fock exchange potential is fundamental for capturing quantum mechanical exchange effects but faces critical challenges in large-scale applications due to its nonlocal and computationally intensive nature. This study introduces a…
We assess the performance of Tao-Mo semilocal exchange correlation (TM) functional [J. Tao and Y. Mo, Phys. Rev. Lett. 117, 073001 (2016)] using projector-augmented-wave method with the plane wave basis set in Vienna ab initio simulation…
Perturbed projection for linear scaling solution of the coupled-perturbed self-consistent-field equations [Weber, Niklasson and Challacombe, Phys. Rev.\ Lett. {\bf 92}, 193002 (2004)] is extended to the computation of higher order static…
We present an algorithm and its parallel implementation for solving a self consistent problem as encountered in Hartree Fock or Density Functional Theory. The algorithm takes advantage of the sparsity of matrices through the use of local…