Quantum Computing Approach to Nonrelativistic and Relativistic Molecular Energy Calculations

Kód výsledku v IS VaVaI

<a href="https://www.isvavai.cz/riv?ss=detail&h=RIV%2F61388955%3A_____%2F14%3A00427801" target="_blank" >RIV/61388955:_____/14:00427801 - isvavai.cz</a>

Výsledek na webu

<a href="http://dx.doi.org/10.1002/9781118742631.ch04" target="_blank" >http://dx.doi.org/10.1002/9781118742631.ch04</a>

DOI - Digital Object Identifier

<a href="http://dx.doi.org/10.1002/9781118742631.ch04" target="_blank" >10.1002/9781118742631.ch04</a>

Jazyk výsledku

angličtina

Název v původním jazyce

Quantum Computing Approach to Nonrelativistic and Relativistic Molecular Energy Calculations

Popis výsledku v původním jazyce

This chapter reviews quantum algorithms for exact molecular energy calculations, that is, quantum analogs of the full configuration interaction (FCI) calculations. First, the chapter provides the necessary basics of quantum computing including the quantum Fourier transform (QFT), the phase estimation algorithm (PEA), and their semiclassical variants. Next, it presents details of the quantum algorithm for the FCI method (qFCI). It discusses the application to molecular Born?Oppenheimer electronic Hamiltonians. The chapter briefly mentions the initial state preparation and deals with the crucial part of the algorithm, namely the implementation of controlled powers of the exponential of molecular Hamiltonians. It further demonstrates an application of theqFCI method to non-relativistic ground and excited state energy calculations on the example of the methylene molecule. Finally, the chapter talks about the qFCI method for four-component (4c) relativistic computations.

Název v anglickém jazyce

Quantum Computing Approach to Nonrelativistic and Relativistic Molecular Energy Calculations

Popis výsledku anglicky

This chapter reviews quantum algorithms for exact molecular energy calculations, that is, quantum analogs of the full configuration interaction (FCI) calculations. First, the chapter provides the necessary basics of quantum computing including the quantum Fourier transform (QFT), the phase estimation algorithm (PEA), and their semiclassical variants. Next, it presents details of the quantum algorithm for the FCI method (qFCI). It discusses the application to molecular Born?Oppenheimer electronic Hamiltonians. The chapter briefly mentions the initial state preparation and deals with the crucial part of the algorithm, namely the implementation of controlled powers of the exponential of molecular Hamiltonians. It further demonstrates an application of theqFCI method to non-relativistic ground and excited state energy calculations on the example of the methylene molecule. Finally, the chapter talks about the qFCI method for four-component (4c) relativistic computations.

Druh

C - Kapitola v odborné knize

CEP obor

CF - Fyzikální chemie a teoretická chemie

OECD FORD obor

—

Projekt

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

Návaznosti

I - Institucionalni podpora na dlouhodoby koncepcni rozvoj vyzkumne organizace

Rok uplatnění

2014

Kód důvěrnosti údajů

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

Název knihy nebo sborníku

Quantum Information and Computation for Chemistry

ISBN

978-1-118-49566-7

Počet stran výsledku

29

Strana od-do

107-135

Počet stran knihy

655

Název nakladatele

John Wiley

Místo vydání

Hoboken

Kód UT WoS kapitoly

—