Quantum Computing Approach to Nonrelativistic and Relativistic Molecular Energy Calculations
The result's identifiers
Result code in 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>
Result on the web
<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>
Alternative languages
Result language
angličtina
Original language name
Quantum Computing Approach to Nonrelativistic and Relativistic Molecular Energy Calculations
Original language description
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.
Czech name
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Czech description
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Classification
Type
C - Chapter in a specialist book
CEP classification
CF - Physical chemistry and theoretical chemistry
OECD FORD branch
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Result continuities
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
Others
Publication year
2014
Confidentiality
S - Úplné a pravdivé údaje o projektu nepodléhají ochraně podle zvláštních právních předpisů
Data specific for result type
Book/collection name
Quantum Information and Computation for Chemistry
ISBN
978-1-118-49566-7
Number of pages of the result
29
Pages from-to
107-135
Number of pages of the book
655
Publisher name
John Wiley
Place of publication
Hoboken
UT code for WoS chapter
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