TY  - JOUR
AU  - Volkmann, Hakon
AU  - Sathyanarayanan, Raamamurthy
AU  - Saenz, Alejandro
AU  - Jansen, Karl
AU  - Kuehn, Stefan
TI  - Chemically Accurate Potential Curves for H <sub>2</sub> Molecules Using Explicitly Correlated Qubit-ADAPT
JO  - Journal of chemical theory and computation
VL  - 20
IS  - 3
SN  - 1549-9618
CY  - Washington, DC
PB  - [Verlag nicht ermittelbar]
M1  - PUBDB-2024-07216
M1  - arXiv:2308.07259
SP  - 1244-1251
PY  - 2024
N1  - Waiting for fulltext
AB  - With the recent advances in the development ofdevices capable of performing quantum computations, a growinginterest in finding near-term applications has emerged in manyareas of science. In the era of nonfault tolerant quantum devices,algorithms that only require comparably short circuits accom-panied by high repetition rates are considered to be a promisingapproach for assisting classical machines with finding a solution oncomputationally hard problems. The ADAPT approach previouslyintroduced in Nat. Commun. 10, 3007 (2019) extends the class ofvariational quantum eigensolver algorithms with dynamicallygrowing ansä tze in order to find approximations to the groundand excited state energies of molecules. In this work, the ADAPTalgorithm has been combined with a first-quantized formulation forthe hydrogen molecule in the Born−Oppenheimer approximation, employing the explicitly correlated basis functions introduced inJ. Chem. Phys. 43, 2429 (1965). By the virtue of their explicit electronic correlation properties, it is shown in classically performedsimulations that chemical accuracy (<1.6 mHa) can be reached for ground and excited state potential curves using reasonably shortcircuits.
LB  - PUB:(DE-HGF)16
C6  - 38215397
UR  - <Go to ISI:>//WOS:001162285900001
DO  - DOI:10.1021/acs.jctc.3c01281
UR  - https://bib-pubdb1.desy.de/record/618894
ER  -