## Search

Now showing items 1-10 of 10

#### Adaptive local basis set for Kohn-Sham density functional theory in a discontinuous Galerkin framework I: Total energy calculation

(Journal of Computational Physics, 2012-02-20)

Kohn-Sham density functional theory is one of the most widely used electronic structure
theories. In the pseudopotential framework, uniform discretization of the Kohn-Sham
Hamiltonian generally results in a large number ...

#### Multipole representation of the Fermi operator with application to the electronic structure analysis of metallic systems

(Physical Review B - Condensed Matter and Materials Physics, 2009-03-03)

We propose a multipole representation of the Fermi-Dirac function and the Fermi operator
and use this representation to develop algorithms for electronic structure analysis
of metallic systems. The algorithm is quite simple ...

#### Fast construction of hierarchical matrix representation from matrix-vector multiplication

(Journal of Computational Physics, 2011-05-10)

We develop a hierarchical matrix construction algorithm using matrix-vector multiplications,
based on the randomized singular value decomposition of low-rank matrices. The algorithm
uses O(logn) applications of the matrix ...

#### Analysis of time reversible born-oppenheimer molecular dynamics

(Entropy, 2014-01-01)

We analyze the time reversible Born-Oppenheimer molecular dynamics (TRBOMD) scheme,
which preserves the time reversibility of the Born-Oppenheimer molecular dynamics
even with non-convergent self-consistent field iteration. ...

#### Pole-based approximation of the Fermi-dirac function

(Chinese Annals of Mathematics. Series B, 2009-12-01)

Two approaches for the efficient rational approximation of the Fermi-Dirac function
are discussed: one uses the contour integral representation and conformal mapping,
and the other is based on a version of the multipole ...

#### Novel loci and pathways significantly associated with longevity.

(Sci Rep, 2016-02-25)

Only two genome-wide significant loci associated with longevity have been identified
so far, probably because of insufficient sample sizes of centenarians, whose genomes
may harbor genetic variants associated with health ...

#### A Mathematical Theory of Optimal Milestoning (with a Detour via Exact Milestoning)

(2017-04-23)

Milestoning is a computational procedure that reduces the dynamics of complex systems
to memoryless jumps between intermediates, or milestones, and only retains some information
about the probability of these jumps and the ...

#### ELSI: A Unified Software Interface for Kohn-Sham Electronic Structure Solvers

(2017-07-01)

Solving the electronic structure from a generalized or standard eigenproblem is often
the bottleneck in large scale calculations based on Kohn-Sham density-functional theory.
This problem must be addressed by essentially ...

#### Decay estimates of discretized Green’s functions for Schrödinger type operators

(Science China Mathematics, 2016-08-01)

© 2016, Science China Press and Springer-Verlag Berlin Heidelberg.For a sparse non-singular
matrix A, generally A−1 is a dense matrix. However, for a class of matrices, A−1 can
be a matrix with off-diagonal decay properties, ...

#### PEXSI-$Σ$: A Green's function embedding method for Kohn-Sham density functional theory

(2017-04-23)

In this paper, we propose a new Green's function embedding method called PEXSI-$\Sigma$
for describing complex systems within the Kohn-Sham density functional theory (KSDFT)
framework, after revisiting the physics literature ...