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Browsing by Author "Lin, L"
Now showing items 1-9 of 9
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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 ... -
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 ... -
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. ... -
Bayesian analysis of multi-type recurrent events and dependent termination with nonparametric covariate functions
(Statistical Methods in Medical Research, 2015) -
Bayesian regression model for recurrent event data with event-varying covariate effects and event effect
(Journal of Applied Statistics, 2017) -
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, ... -
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 ... -
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 ... -
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 ...
