Structural Optimization by Quantum Monte Carlo: Investigating the Low-Lying Excited States of Ethylene-Reference-Cited by-同舟云学术

Structural Optimization by Quantum Monte Carlo: Investigating the Low-Lying Excited States of Ethylene

Published:2012-03-05 Issue:4 Volume:8 Page:1260-1269
ISSN:1549-9618
Container-title:Journal of Chemical Theory and Computation
language:en
Short-container-title:J. Chem. Theory Comput.

Author:

Barborini Matteo¹,Sorella Sandro²,Guidoni Leonardo¹

Affiliation:

1. Dipartimento di Chimica, Ingegneria Chimica e Materiali, Università degli studi dell’Aquila, Località Campo di Pile, 67100 L’Aquila, Italy

2. Scuola Internazionale Superiore di Studi Avanzati (SISSA) and Democritos National Simulation Center, Istituto Officina dei Materiali del CNR, via Bonomea 265, 34136 Trieste, Italy

Publisher

American Chemical Society (ACS)

Subject

Physical and Theoretical Chemistry,Computer Science Applications

Link

https://pubs.acs.org/doi/pdf/10.1021/ct200724q

Reference67 articles.

1. Quantum Monte Carlo simulations of solids

2. Applications of quantum Monte Carlo methods in condensed systems

3. A consistent description of the iron dimer spectrum with a correlated single-determinant wave function

4. A quantum Monte Carlo study of electron correlation in transition metal oxygen molecules

5. Fate of the Resonating Valence Bond in Graphene

Cited by 46 articles. 订阅此论文施引文献订阅此论文施引文献，注册后可以免费订阅5篇论文的施引文献，订阅后可以查看论文全部施引文献

1. Towards structural optimization of gold nanoclusters with quantum Monte Carlo;The Journal of Chemical Physics;2023-11-01

2. Computation of forces and stresses in solids: Towards accurate structural optimization with auxiliary-field quantum Monte Carlo;Physical Review B;2023-05-26

3. A structural optimization algorithm with stochastic forces and stresses;Nature Computational Science;2022-11-28

4. Excitonic-insulator instability and Peierls distortion in one-dimensional semimetals;Physical Review B;2022-02-10

5. Surrogate Hessian accelerated structural optimization for stochastic electronic structure theories;The Journal of Chemical Physics;2022-02-07