DFT exchange: sharing perspectives on the workhorse of quantum chemistry and materials science

AM Teale, T Helgaker, A Savin, C Adamo… - Physical chemistry …, 2022 - pubs.rsc.org
In this paper, the history, present status, and future of density-functional theory (DFT) is
informally reviewed and discussed by 70 workers in the field, including molecular scientists …

Understanding polaritonic chemistry from ab initio quantum electrodynamics

M Ruggenthaler, D Sidler, A Rubio - Chemical Reviews, 2023 - ACS Publications
In this review, we present the theoretical foundations and first-principles frameworks to
describe quantum matter within quantum electrodynamics (QED) in the low-energy regime …

Computational optimal transport: With applications to data science

G Peyré, M Cuturi - Foundations and Trends® in Machine …, 2019 - nowpublishers.com
Optimal transport (OT) theory can be informally described using the words of the French
mathematician Gaspard Monge (1746–1818): A worker with a shovel in hand has to move a …

[图书][B] An invitation to optimal transport, Wasserstein distances, and gradient flows

A Figalli, F Glaudo - 2023 - ems.press
In this introductory chapter we first give a brief historical review of optimal transport, then we
recall some basic definitions and facts from measure theory and Riemannian geometry, and …

Multi-marginal optimal transport: theory and applications

B Pass - ESAIM: Mathematical Modelling and Numerical …, 2015 - numdam.org
Over the past five years, multi-marginal optimal transport, a generalization of the well known
optimal transport problem of Monge and Kantorovich, has begun to attract considerable …

Decentralize and randomize: Faster algorithm for Wasserstein barycenters

P Dvurechenskii, D Dvinskikh… - Advances in …, 2018 - proceedings.neurips.cc
We study the decentralized distributed computation of discrete approximations for the
regularized Wasserstein barycenter of a finite set of continuous probability measures …

On the complexity of approximating multimarginal optimal transport

T Lin, N Ho, M Cuturi, MI Jordan - Journal of Machine Learning Research, 2022 - jmlr.org
We study the complexity of approximating the multimarginal optimal transport (MOT)
distance, a generalization of the classical optimal transport distance, considered here …

Density functionals based on the mathematical structure of the strong‐interaction limit of DFT

S Vuckovic, A Gerolin, KJ Daas… - Wiley …, 2023 - Wiley Online Library
While in principle exact, Kohn–Sham density functional theory—the workhorse of
computational chemistry—must rely on approximations for the exchange–correlation …

Multi-marginal optimal transport and probabilistic graphical models

I Haasler, R Singh, Q Zhang… - IEEE Transactions on …, 2021 - ieeexplore.ieee.org
We study multi-marginal optimal transport problems from a probabilistic graphical model
perspective. We point out an elegant connection between the two when the underlying cost …

Discrete Wasserstein barycenters: Optimal transport for discrete data

E Anderes, S Borgwardt, J Miller - Mathematical Methods of Operations …, 2016 - Springer
Wasserstein barycenters correspond to optimal solutions of transportation problems for
several marginals, and as such have a wide range of applications ranging from economics …