Zobrazeno 1 - 10
of 29
pro vyhledávání: '"Stephen J. Cotton"'
Autor:
Katherine Klymko, Carlos Mejuto-Zaera, Stephen J. Cotton, Filip Wudarski, Miroslav Urbanek, Diptarka Hait, Martin Head-Gordon, K. Birgitta Whaley, Jonathan Moussa, Nathan Wiebe, Wibe A. de Jong, Norm M. Tubman
Publikováno v:
PRX Quantum, Vol 3, Iss 2, p 020323 (2022)
In this work we present a detailed analysis of variational quantum phase estimation (VQPE), a method based on real-time evolution for ground- and excited-state estimation on near-term hardware. We derive the theoretical ground on which the approach s
Externí odkaz:
https://doaj.org/article/2afd5c37b82043ae983a391f3844ae9e
Publikováno v:
Physical Chemistry Chemical Physics. 24:4820-4831
Wave packet dynamics and the symmetric quasi-classical approach are employed to study the nonadiabatic dynamics of gas phase sodium hydride.
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::798b3fe6995b13ebc0fd532b458bbada
https://doi.org/10.1039/d1cp04090a
https://doi.org/10.1039/d1cp04090a
Publikováno v:
Molecular Physics.
The primary computational challenge when simulating nonadiabatic ab initio molecular dynamics is the unfavorable compute costs of electronic structure calculations with molecular size. Simple electronic structure theories, like time-dependent density
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::0a3df1b119ae5cd4b74150bcb0ba08fe
https://doi.org/10.1080/00268976.2022.2153761
https://doi.org/10.1080/00268976.2022.2153761
Publikováno v:
The Journal of chemical physics. 155(23)
Quantum computation promises to provide substantial speedups in many practical applications with a particularly exciting one being the simulation of quantum many-body systems. Adiabatic state preparation (ASP) is one way that quantum computers could
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::9a1d932ce76e1870fd4b238e36310db6
https://pubmed.ncbi.nlm.nih.gov/34937349
https://pubmed.ncbi.nlm.nih.gov/34937349
Sodium hydride (NaH) in the gas phase presents a seemingly simple electronic structure making it a potentially tractable system for the detailed investigation of nonadiabatic molecular dynamics from both computational and experimental standpoints. Th
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::6f3b7ac54e3a89da667f82a7d7c924a0
https://doi.org/10.26434/chemrxiv-2021-88fxw
https://doi.org/10.26434/chemrxiv-2021-88fxw
Sodium hydride (NaH) in the gas phase presents a seemingly simple electronic structure making it a potentially tractable system for the detailed investigation of nonadiabatic molecular dynamics from both computational and experimental standpoints. Th
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::9737476b464b133ab0a7273874a2eb18
https://doi.org/10.33774/chemrxiv-2021-88fxw
https://doi.org/10.33774/chemrxiv-2021-88fxw
Autor:
K. Birgitta Whaley, Stephen J. Cotton, Norm M. Tubman, Guorong Weng, Vojtěch Vlček, Carlos Mejuto-Zaera, Mariya Romanova
Publikováno v:
The Journal of chemical physics. 154(12)
Photo-emission spectroscopy directly probes individual electronic states, ranging from single excitations to high-energy satellites, which simultaneously represent multiple quasiparticles (QPs) and encode information about electronic correlation. Fir
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::fab72223c31721431ae4594f3670365e
https://pubmed.ncbi.nlm.nih.gov/33810679
https://pubmed.ncbi.nlm.nih.gov/33810679
Autor:
William H. Miller, Stephen J. Cotton
Publikováno v:
The Journal of chemical physics. 150(19)
An electronic zero-point energy (ZPE) adjustment protocol is presented within the context of the symmetrical quasiclassical (SQC) quantization of the electronic oscillator degrees of freedom (DOF) in classical Meyer-Miller (MM) vibronic dynamics for
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::af8862fc2465c991ae5ad7bb2a9f05be
https://pubmed.ncbi.nlm.nih.gov/31117780
https://pubmed.ncbi.nlm.nih.gov/31117780
Autor:
Stephen J. Cotton, William H. Miller
Publikováno v:
Journal of Chemical Theory and Computation. 12:983-991
In a recent series of papers, it has been illustrated that a symmetrical quasi-classical (SQC) windowing model applied to the Meyer-Miller (MM) classical vibronic Hamiltonian provides an excellent description of a variety of electronically non-adiaba
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::1be08d3f7ded16670780497816131250
https://doi.org/10.1021/acs.jctc.5b01178
https://doi.org/10.1021/acs.jctc.5b01178
Autor:
Stephen J. Cotton, William H. Miller
Publikováno v:
The Journal of Physical Chemistry A. 119:12138-12145
A recent series of papers has shown that a symmetrical quasi-classical (SQC) windowing procedure applied to the Meyer-Miller (MM) classical vibronic Hamiltonian provides a very good treatment of electronically nonadiabatic processes in a variety of b
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::9379135b1390fa41abdb81cf7e6f4faa
https://doi.org/10.1021/acs.jpca.5b05906
https://doi.org/10.1021/acs.jpca.5b05906