Chebyshev polynomial filtered subspace iteration in the Discontinuous Galerkin method for large-scale electronic structure calculations

The Discontinuous Galerkin (DG) electronic structure method employs an adaptive local basis (ALB) set to solve the Kohn-Sham equations of density functional theory (DFT) in a discontinuous Galerkin framework. The adaptive local basis is generated on-the-fly to capture the local material physics, and can systematically attain chemical accuracy with only a few tens of degrees of freedom per atom. A central issue for large-scale calculations, however, is the computation of the electron density (and subsequently, ground state properties) from the discretized Hamiltonian in an efficient and scalable manner. We show in this work how Chebyshev polynomial filtered subspace iteration (CheFSI) can be used to address this issue and push the envelope in large-scale materials simulations in a discontinuous Galerkin framework. We describe how the subspace filtering steps can be performed in an efficient and scalable manner using a two-dimensional parallelization scheme, thanks to the orthogonality of the DG basis set and block-sparse structure of the DG Hamiltonian matrix. The on-the-fly nature of the ALBs requires additional care in carrying out the subspace iterations. We demonstrate the parallel scalability of the DG-CheFSI approach in calculations of large-scale two-dimensional graphene sheets and bulk three-dimensional lithium-ion electrolyte systems. Employing 55,296 computational cores, the time per self-consistent field iteration for a sample of the bulk 3D electrolyte containing 8,586 atoms is 90 seconds, and the time for a graphene sheet containing 11,520 atoms is 75 seconds.Comment: Submitted to The Journal of Chemical Physic

New symmetries of the chiral Potts model

In this paper a hithertho unknown symmetry of the three-state chiral Potts model is found consisting of two coupled Temperley-Lieb algebras. From these we can construct new superintegrable models. One realisation is in terms of a staggered isotropic XY spin chain. Further we investigate the importance of the algebra for the existence of mutually commuting charges. This leads us to a natural generalisation of the boost-operator, which generates the charges.Comment: 19 pages, improved notation, made the text easier to read, corrected some typo

Two-level Chebyshev filter based complementary subspace method: pushing the envelope of large-scale electronic structure calculations

We describe a novel iterative strategy for Kohn-Sham density functional theory calculations aimed at large systems (> 1000 electrons), applicable to metals and insulators alike. In lieu of explicit diagonalization of the Kohn-Sham Hamiltonian on every self-consistent field (SCF) iteration, we employ a two-level Chebyshev polynomial filter based complementary subspace strategy to: 1) compute a set of vectors that span the occupied subspace of the Hamiltonian; 2) reduce subspace diagonalization to just partially occupied states; and 3) obtain those states in an efficient, scalable manner via an inner Chebyshev-filter iteration. By reducing the necessary computation to just partially occupied states, and obtaining these through an inner Chebyshev iteration, our approach reduces the cost of large metallic calculations significantly, while eliminating subspace diagonalization for insulating systems altogether. We describe the implementation of the method within the framework of the Discontinuous Galerkin (DG) electronic structure method and show that this results in a computational scheme that can effectively tackle bulk and nano systems containing tens of thousands of electrons, with chemical accuracy, within a few minutes or less of wall clock time per SCF iteration on large-scale computing platforms. We anticipate that our method will be instrumental in pushing the envelope of large-scale ab initio molecular dynamics. As a demonstration of this, we simulate a bulk silicon system containing 8,000 atoms at finite temperature, and obtain an average SCF step wall time of 51 seconds on 34,560 processors; thus allowing us to carry out 1.0 ps of ab initio molecular dynamics in approximately 28 hours (of wall time).Comment: Resubmitted version (version 2

Function group approach to unconstrained Hamiltonian Yang-Mills theory

Starting from the temporal gauge Hamiltonian for classical pure Yang-Mills theory with the gauge group SU(2) a canonical transformation is initiated by parametrising the Gauss law generators with three new canonical variables. The construction of the remaining variables of the new set proceeds through a number of intermediate variables in several steps, which are suggested by the Poisson bracket relations and the gauge transformation properties of these variables. The unconstrained Hamiltonian is obtained from the original one by expressing it in the new variables and then setting the Gauss law generators to zero. This Hamiltonian turns out to be local and it decomposes into a finite Laurent series in powers of the coupling constant.Comment: 21 pages, LaTeX2e; 2 references added in v

Integrable quadratic Hamiltonians on so(4) and so(3,1)

We investigate a special class of quadratic Hamiltonians on so(4) and so(3,1) and describe Hamiltonians that have additional polynomial integrals. One of the main results is a new integrable case with an integral of sixth degree.Comment: 16 page