Relativistic quantum chemistry on quantum computers

Kód výsledku v IS VaVaI

<a href="https://www.isvavai.cz/riv?ss=detail&h=RIV%2F00216208%3A11310%2F12%3A10125410" target="_blank" >RIV/00216208:11310/12:10125410 - isvavai.cz</a>

Nalezeny alternativní kódy

RIV/61388955:_____/12:00384500

Výsledek na webu

<a href="http://dx.doi.org/10.1103/PhysRevA.85.030304" target="_blank" >http://dx.doi.org/10.1103/PhysRevA.85.030304</a>

DOI - Digital Object Identifier

<a href="http://dx.doi.org/10.1103/PhysRevA.85.030304" target="_blank" >10.1103/PhysRevA.85.030304</a>

Jazyk výsledku

angličtina

Název v původním jazyce

Relativistic quantum chemistry on quantum computers

Popis výsledku v původním jazyce

The past few years have witnessed a remarkable interest in the application of quantum computing for solving problems in quantum chemistry more efficiently than classical computers allow. Very recently, proof-of-principle experimental realizations have been reported. However, so far only the nonrelativistic regime (i.e., the Schrodinger equation) has been explored, while it is well known that relativistic effects can be very important in chemistry. We present a quantum algorithm for relativistic computations of molecular energies. We show how to efficiently solve the eigenproblem of the Dirac-Coulomb Hamiltonian on a quantum computer and demonstrate the functionality of the proposed procedure by numerical simulations of computations of the spin-orbit splitting in the SbH molecule. Finally, we propose quantum circuits with three qubits and nine or ten controlled-NOT (CNOT) gates, which implement a proof-of-principle relativistic quantum chemical calculation for this molecule and might be

Název v anglickém jazyce

Relativistic quantum chemistry on quantum computers

Popis výsledku anglicky

The past few years have witnessed a remarkable interest in the application of quantum computing for solving problems in quantum chemistry more efficiently than classical computers allow. Very recently, proof-of-principle experimental realizations have been reported. However, so far only the nonrelativistic regime (i.e., the Schrodinger equation) has been explored, while it is well known that relativistic effects can be very important in chemistry. We present a quantum algorithm for relativistic computations of molecular energies. We show how to efficiently solve the eigenproblem of the Dirac-Coulomb Hamiltonian on a quantum computer and demonstrate the functionality of the proposed procedure by numerical simulations of computations of the spin-orbit splitting in the SbH molecule. Finally, we propose quantum circuits with three qubits and nine or ten controlled-NOT (CNOT) gates, which implement a proof-of-principle relativistic quantum chemical calculation for this molecule and might be

Druh

J_x - Nezařazeno - Článek v odborném periodiku (Jimp, Jsc a Jost)

CEP obor

CF - Fyzikální chemie a teoretická chemie

OECD FORD obor

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Projekt

<a href="/cs/project/GA203%2F08%2F0626" target="_blank" >GA203/08/0626: Kvantová chemie na kvantových počítačích</a><br>

Návaznosti

S - Specificky vyzkum na vysokych skolach<br>I - Institucionalni podpora na dlouhodoby koncepcni rozvoj vyzkumne organizace

Rok uplatnění

2012

Kód důvěrnosti údajů

S - Úplné a pravdivé údaje o projektu nepodléhají ochraně podle zvláštních právních předpisů

Název periodika

Physical Review A - Atomic Molecular and Optical Physics

ISSN

1050-2947

e-ISSN

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Svazek periodika

85

Číslo periodika v rámci svazku

3

Stát vydavatele periodika

US - Spojené státy americké

Počet stran výsledku

5

Strana od-do

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Kód UT WoS článku

000301835300001

EID výsledku v databázi Scopus

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