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Browsing by Author "Lin, L"
Now showing items 19 of 9

A Mathematical Theory of Optimal Milestoning (with a Detour via Exact Milestoning)
Lin, L; Lu, J; VandenEijnden, E (20170423)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 KohnSham density functional theory in a discontinuous Galerkin framework I: Total energy calculation
Lin, L; Lu, J; Ying, L; E, W (Journal of Computational Physics, 20120220)KohnSham density functional theory is one of the most widely used electronic structure theories. In the pseudopotential framework, uniform discretization of the KohnSham Hamiltonian generally results in a large number ... 
Analysis of time reversible bornoppenheimer molecular dynamics
Lin, L; Lu, J; Shao, S (Entropy, 20140101)We analyze the time reversible BornOppenheimer molecular dynamics (TRBOMD) scheme, which preserves the time reversibility of the BornOppenheimer molecular dynamics even with nonconvergent selfconsistent field iteration. ... 
Bayesian analysis of multitype recurrent events and dependent termination with nonparametric covariate functions
Lin, L; Luo, S; Chen, BE; Davis, BR (Statistical Methods in Medical Research, 2015) 
Bayesian regression model for recurrent event data with eventvarying covariate effects and event effect
Lin, L; Luo, S; Davis, BR (Journal of Applied Statistics, 2017) 
Decay estimates of discretized Green’s functions for Schrödinger type operators
Lin, L; Lu, J (Science China Mathematics, 20160801)© 2016, Science China Press and SpringerVerlag Berlin Heidelberg.For a sparse nonsingular matrix A, generally A−1 is a dense matrix. However, for a class of matrices, A−1 can be a matrix with offdiagonal decay properties, ... 
ELSI: A Unified Software Interface for KohnSham Electronic Structure Solvers
Yu, VWZ; Corsetti, F; García, A; Huhn, WP; Jacquelin, M; Jia, W; Lange, B; ... (15 authors) (20170701)Solving the electronic structure from a generalized or standard eigenproblem is often the bottleneck in large scale calculations based on KohnSham densityfunctional theory. This problem must be addressed by essentially ... 
Fast construction of hierarchical matrix representation from matrixvector multiplication
Lin, L; Lu, J; Ying, L (Journal of Computational Physics, 20110510)We develop a hierarchical matrix construction algorithm using matrixvector multiplications, based on the randomized singular value decomposition of lowrank 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
Lin, L; Lu, J; Car, R; Weinan, E (Physical Review B  Condensed Matter and Materials Physics, 20090303)We propose a multipole representation of the FermiDirac function and the Fermi operator and use this representation to develop algorithms for electronic structure analysis of metallic systems. The algorithm is quite simple ...