Quantum Chemistry beyond Born–Oppenheimer Approximation on a Quantum Computer: A Simulated Phase Estimation Study

Result code in IS VaVaI
<a href="https://www.isvavai.cz/riv?ss=detail&h=RIV%2F61388955%3A_____%2F16%3A00460054" target="_blank" >RIV/61388955:_____/16:00460054 - isvavai.cz</a>
Result on the web
<a href="http://dx.doi.org/10.1002/qua.25176" target="_blank" >http://dx.doi.org/10.1002/qua.25176</a>
DOI - Digital Object Identifier
<a href="http://dx.doi.org/10.1002/qua.25176" target="_blank" >10.1002/qua.25176</a>

Result language
angličtina
Original language name
Quantum Chemistry beyond Born–Oppenheimer Approximation on a Quantum Computer: A Simulated Phase Estimation Study
Original language description
We present an efficient quantum algorithm for beyond-Born–nOppenheimer molecular energy computations. Our approachncombines the quantum full configuration interaction methodnwith the nuclear orbital plus molecular orbital method. Wengive the details of the algorithm and demonstrate its perform-nance by classical simulations. Two isotopomers of the hydro-ngen molecule (H2,HT) were chosen as representativenexamples and calculations of the lowest rotationless vibra-ntional transition energies were simulated.
Czech name
—
Czech description
—

Type
J<sub>x</sub> - Unclassified - Peer-reviewed scientific article (Jimp, Jsc and Jost)
CEP classification
CF - Physical chemistry and theoretical chemistry
OECD FORD branch
—

Project
<a href="/en/project/GA203%2F08%2F0626" target="_blank" >GA203/08/0626: Quantum chemistry on quantum computers</a><br>
Continuities
I - Institucionalni podpora na dlouhodoby koncepcni rozvoj vyzkumne organizace

Publication year
2016
Confidentiality
S - Úplné a pravdivé údaje o projektu nepodléhají ochraně podle zvláštních právních předpisů

Similar results(10)