[HTML][HTML] SciPy 1.0: fundamental algorithms for scientific computing in Python
SciPy is an open-source scientific computing library for the Python programming language.
Since its initial release in 2001, SciPy has become a de facto standard for leveraging …
Since its initial release in 2001, SciPy has become a de facto standard for leveraging …
Inverse Kohn–Sham density functional theory: progress and challenges
Y Shi, A Wasserman - The journal of physical chemistry letters, 2021 - ACS Publications
Inverse Kohn–Sham (iKS) methods are needed to fully understand the one-to-one mapping
between densities and potentials on which density functional theory is based. They can …
between densities and potentials on which density functional theory is based. They can …
[图书][B] Nonlinear programming: concepts, algorithms, and applications to chemical processes
LT Biegler - 2010 - SIAM
Chemical engineering applications have been a source of challenging optimization
problems for over 50 years. For many chemical process systems, detailed steady state and …
problems for over 50 years. For many chemical process systems, detailed steady state and …
[图书][B] Numerical optimization
One of the most effective methods for nonlinearly constrained optimization generates steps
by solving quadratic subproblems. This sequential quadratic programming (SQP) approach …
by solving quadratic subproblems. This sequential quadratic programming (SQP) approach …
[HTML][HTML] Newton-type methods for non-convex optimization under inexact Hessian information
We consider variants of trust-region and adaptive cubic regularization methods for non-
convex optimization, in which the Hessian matrix is approximated. Under certain condition …
convex optimization, in which the Hessian matrix is approximated. Under certain condition …
Full waveform inversion and the truncated Newton method
Full waveform inversion (FWI) is a powerful method for reconstructing subsurface
parameters from local measurements of the seismic wavefield. This method consists in …
parameters from local measurements of the seismic wavefield. This method consists in …
CUTEr and SifDec: A constrained and unconstrained testing environment, revisited
The initial release of CUTE, a widely used testing environment for optimization software, was
described by Bongartz, et al.[1995]. A new version, now known as CUTEr, is presented …
described by Bongartz, et al.[1995]. A new version, now known as CUTEr, is presented …
General heuristics for nonconvex quadratically constrained quadratic programming
We introduce the Suggest-and-Improve framework for general nonconvex quadratically
constrained quadratic programs (QCQPs). Using this framework, we generalize a number of …
constrained quadratic programs (QCQPs). Using this framework, we generalize a number of …
Trust-region methods on Riemannian manifolds
A general scheme for trust-region methods on Riemannian manifolds is proposed and
analyzed. Among the various approaches available to (approximately) solve the trust-region …
analyzed. Among the various approaches available to (approximately) solve the trust-region …
Adaptive cubic regularisation methods for unconstrained optimization. Part I: motivation, convergence and numerical results
Abstract An Adaptive Regularisation algorithm using Cubics (ARC) is proposed for
unconstrained optimization, generalizing at the same time an unpublished method due to …
unconstrained optimization, generalizing at the same time an unpublished method due to …