Quantum Monte Carlo calculation of the binding energy of the beryllium dimer

The Journal of Chemical Physics
Michael J DeibleK D Jordan

Abstract

The accurate calculation of the binding energy of the beryllium dimer is a challenging theoretical problem. In this study, the binding energy of Be2 is calculated using the diffusion Monte Carlo (DMC) method, using single Slater determinant and multiconfigurational trial functions. DMC calculations using single-determinant trial wave functions of orbitals obtained from density functional theory calculations overestimate the binding energy, while DMC calculations using Hartree-Fock or CAS(4,8), complete active space trial functions significantly underestimate the binding energy. In order to obtain an accurate value of the binding energy of Be2 from DMC calculations, it is necessary to employ trial functions that include excitations outside the valence space. Our best estimate DMC result for the binding energy of Be2, obtained by using configuration interaction trial functions and extrapolating in the threshold for the configurations retained in the trial function, is 908 cm(-1), only slightly below the 935 cm(-1) value derived from experiment.

References

Sep 15, 1988·Physical Review A: General Physics·A D Becke
Oct 28, 1996·Physical Review Letters·J P PerdewM Ernzerhof
Jul 13, 2004·Physical Review Letters·Krzysztof Pachucki, Jacek Komasa
Oct 12, 2004·The Journal of Chemical Physics·Michele CasulaSandro Sorella
Jun 25, 2005·The Journal of Chemical Physics·A MaR J Needs
Dec 15, 2005·The Journal of Chemical Physics·Dario BressaniniSilvia Tarasco
Sep 1, 2006·The Journal of Chemical Physics·Jacek Koput, Kirk A Peterson
Nov 21, 2007·The Journal of Physical Chemistry. a·Konrad PatkowskiKrzysztof Szalewicz
May 23, 2009·Science·Jeremy M MerrittMichael C Heaven
Dec 8, 2009·Science·Konrad PatkowskiKrzysztof Szalewicz
May 6, 2010·The Journal of Chemical Physics·Amos G Anderson, William A Goddard
May 29, 2010·The Journal of Physical Chemistry. a·Michael W SchmidtKlaus Ruedenberg
Jan 20, 2010·Journal of Physics. Condensed Matter : an Institute of Physics Journal·R J NeedsP López Ríos
Dec 27, 2011·Chemical Reviews·Brian M AustinWilliam A Lester
Feb 18, 2014·The Journal of Chemical Physics·Vladimir V MeshkovRobert J LeRoy
Mar 19, 2014·The Journal of Chemical Physics·Sandeep SharmaGarnet Kin-Lic Chan
May 29, 2014·The Journal of Physical Chemistry. a·Muammar El KhatibCelestino Angeli
Jul 10, 2012·Journal of Chemical Theory and Computation·Miguel A MoralesGustavo E Scuseria
Oct 8, 2013·Journal of Chemical Theory and Computation·Matúš DubeckýLubos Mitas
Nov 13, 2012·Journal of Chemical Theory and Computation·Deidre ClelandAli Alavi

❮ Previous
Next ❯

Citations

Apr 3, 2016·The Journal of Chemical Physics·Deidre M Cleland, Manolo C Per
Apr 16, 2016·Chemical Reviews·Matúš DubeckýPetr Jurečka
May 14, 2016·Journal of Chemical Theory and Computation·Katharina Doblhoff-DierLucas K Wagner
Jul 12, 2016·Chemical Communications : Chem Comm·Oriana BreaJosé Elguero
Aug 12, 2017·The Journal of Chemical Physics·Apostolos Kalemos
Dec 18, 2016·The Journal of Chemical Physics·Andrew D Powell, Richard Dawes
Feb 10, 2017·The Journal of Chemical Physics·Kyle J MascaritoloMichael C Heaven
Jun 26, 2021·Nature Communications·Yasmine S Al-HamdaniAlexandre Tkatchenko
Mar 2, 2019·Journal of Chemical Theory and Computation·Michał LesiukRobert Moszynski

❮ Previous
Next ❯

Related Concepts

Trending Feeds

COVID-19

Coronaviruses encompass a large family of viruses that cause the common cold as well as more serious diseases, such as the ongoing outbreak of coronavirus disease 2019 (COVID-19; formally known as 2019-nCoV). Coronaviruses can spread from animals to humans; symptoms include fever, cough, shortness of breath, and breathing difficulties; in more severe cases, infection can lead to death. This feed covers recent research on COVID-19.

Blastomycosis

Blastomycosis fungal infections spread through inhaling Blastomyces dermatitidis spores. Discover the latest research on blastomycosis fungal infections here.

Nuclear Pore Complex in ALS/FTD

Alterations in nucleocytoplasmic transport, controlled by the nuclear pore complex, may be involved in the pathomechanism underlying multiple neurodegenerative diseases including Amyotrophic Lateral Sclerosis and Frontotemporal Dementia. Here is the latest research on the nuclear pore complex in ALS and FTD.

Applications of Molecular Barcoding

The concept of molecular barcoding is that each original DNA or RNA molecule is attached to a unique sequence barcode. Sequence reads having different barcodes represent different original molecules, while sequence reads having the same barcode are results of PCR duplication from one original molecule. Discover the latest research on molecular barcoding here.

Chronic Fatigue Syndrome

Chronic fatigue syndrome is a disease characterized by unexplained disabling fatigue; the pathology of which is incompletely understood. Discover the latest research on chronic fatigue syndrome here.

Evolution of Pluripotency

Pluripotency refers to the ability of a cell to develop into three primary germ cell layers of the embryo. This feed focuses on the mechanisms that underlie the evolution of pluripotency. Here is the latest research.

Position Effect Variegation

Position Effect Variagation occurs when a gene is inactivated due to its positioning near heterochromatic regions within a chromosome. Discover the latest research on Position Effect Variagation here.

STING Receptor Agonists

Stimulator of IFN genes (STING) are a group of transmembrane proteins that are involved in the induction of type I interferon that is important in the innate immune response. The stimulation of STING has been an active area of research in the treatment of cancer and infectious diseases. Here is the latest research on STING receptor agonists.

Microbicide

Microbicides are products that can be applied to vaginal or rectal mucosal surfaces with the goal of preventing, or at least significantly reducing, the transmission of sexually transmitted infections. Here is the latest research on microbicides.