Forum for Science, Industry and Business

Sponsored by:     3M 
Search our Site:

 

Theorists Close In on Improved Atomic Property Predictions

15.01.2010
Scientists at the National Institute of Standards and Technology (NIST) and Indiana University (IU) have determined* the most accurate values ever for a fundamental property of the element lithium using a novel approach that may permit scientists to do the same for other atoms in the periodic table.

NIST’s James Sims and IU’s Stanley Hagstrom have calculated four excitation energies for the lithium atom approximately 100 times more accurately than any previous calculations or experimental measurements.

Precise determination of excitation energy—the amount necessary to raise an atom from a base energy level to the next higher—has intrinsic value for fundamental research into atomic behavior, but the success of the method the team employed has implications that go beyond lithium alone.

The theorists have overcome major computational and conceptual hurdles that for decades have prevented scientists from using quantum mechanics to predict electron excitation energies from first principles. Sims first proposed in the late 1960s that such a quantum approach could be possible, but its application to anything more than two electrons required a fiendishly difficult set of calculations that, until recently, was beyond the capacity of even the world’s fastest computers. In 2006 the team used a novel combination of algorithms, extended precision computing and the increase in power brought about by parallel computing to calculate the most accurate values ever for a simple, two-electron hydrogen molecule.**

By making improvements to those algorithms, Sims and Hagstrom now have been able to apply their approach to the significantly more difficult problem of lithium, which has three electrons. Much of the original difficulty with their method stems from the fact that in atoms with more than one electron the mutually repulsive forces among these tiny elementary particles introduces complications that make calculations extremely time-consuming, if not practically impossible.

Sims says that while the lithium calculation is valuable in itself, the deeper import of refining their method is that it should enable the calculation of excitation energies for beryllium, which has four electrons. In turn, this next achievement should enable theorists to predict with greater accuracy values for all of the remaining elements in the second row of the periodic table, from beryllium to neon, and potentially the rest of the periodic table as well. “The mathematical troubles we have with multiple electrons can all be reduced to problems with four electrons,” says Sims, a quantum chemist in the mathematics and computational sciences division. “Once we’ve tackled that, the mathematics for other elements is not any more difficult inherently—there’s just more number-crunching involved.”

To obtain their results, the researchers used 32 parallel processors in a NIST computer cluster, where they are currently working on the calculations for beryllium.

High precision determinations of excitation energies are of interest to scientists and engineers who characterize and model all types of gaseous systems, including plasmas and planetary atmospheres. Other application areas include astrophysics and health physics.

* J.S. Sims and S.A. Hagstrom. Hylleraas-configuration-interaction study of the 2 2S ground state of neutral lithium and the first five excited 2S states. Physical Review A, Nov. 19 2009, 10.1103/PhysRevA.80.052507.

** See “Algorithm Advance Produces Quantum Calculation Record,” NIST Tech Beat, March 16, 2006.

Chad Boutin | Newswise Science News
Further information:
http://www.nist.gov

Further reports about: Atomic Lithium NIST Property excitation energy lithium calculation quantum chemist

More articles from Life Sciences:

nachricht Cryo-electron microscopy achieves unprecedented resolution using new computational methods
24.03.2017 | DOE/Lawrence Berkeley National Laboratory

nachricht How cheetahs stay fit and healthy
24.03.2017 | Forschungsverbund Berlin e.V.

All articles from Life Sciences >>>

The most recent press releases about innovation >>>

Die letzten 5 Focus-News des innovations-reports im Überblick:

Im Focus: Giant Magnetic Fields in the Universe

Astronomers from Bonn and Tautenburg in Thuringia (Germany) used the 100-m radio telescope at Effelsberg to observe several galaxy clusters. At the edges of these large accumulations of dark matter, stellar systems (galaxies), hot gas, and charged particles, they found magnetic fields that are exceptionally ordered over distances of many million light years. This makes them the most extended magnetic fields in the universe known so far.

The results will be published on March 22 in the journal „Astronomy & Astrophysics“.

Galaxy clusters are the largest gravitationally bound structures in the universe. With a typical extent of about 10 million light years, i.e. 100 times the...

Im Focus: Tracing down linear ubiquitination

Researchers at the Goethe University Frankfurt, together with partners from the University of Tübingen in Germany and Queen Mary University as well as Francis Crick Institute from London (UK) have developed a novel technology to decipher the secret ubiquitin code.

Ubiquitin is a small protein that can be linked to other cellular proteins, thereby controlling and modulating their functions. The attachment occurs in many...

Im Focus: Perovskite edges can be tuned for optoelectronic performance

Layered 2D material improves efficiency for solar cells and LEDs

In the eternal search for next generation high-efficiency solar cells and LEDs, scientists at Los Alamos National Laboratory and their partners are creating...

Im Focus: Polymer-coated silicon nanosheets as alternative to graphene: A perfect team for nanoelectronics

Silicon nanosheets are thin, two-dimensional layers with exceptional optoelectronic properties very similar to those of graphene. Albeit, the nanosheets are less stable. Now researchers at the Technical University of Munich (TUM) have, for the first time ever, produced a composite material combining silicon nanosheets and a polymer that is both UV-resistant and easy to process. This brings the scientists a significant step closer to industrial applications like flexible displays and photosensors.

Silicon nanosheets are thin, two-dimensional layers with exceptional optoelectronic properties very similar to those of graphene. Albeit, the nanosheets are...

Im Focus: Researchers Imitate Molecular Crowding in Cells

Enzymes behave differently in a test tube compared with the molecular scrum of a living cell. Chemists from the University of Basel have now been able to simulate these confined natural conditions in artificial vesicles for the first time. As reported in the academic journal Small, the results are offering better insight into the development of nanoreactors and artificial organelles.

Enzymes behave differently in a test tube compared with the molecular scrum of a living cell. Chemists from the University of Basel have now been able to...

All Focus news of the innovation-report >>>

Anzeige

Anzeige

Event News

International Land Use Symposium ILUS 2017: Call for Abstracts and Registration open

20.03.2017 | Event News

CONNECT 2017: International congress on connective tissue

14.03.2017 | Event News

ICTM Conference: Turbine Construction between Big Data and Additive Manufacturing

07.03.2017 | Event News

 
Latest News

NASA examines Peru's deadly rainfall

24.03.2017 | Earth Sciences

What does congenital Zika syndrome look like?

24.03.2017 | Health and Medicine

Steep rise of the Bernese Alps

24.03.2017 | Earth Sciences

VideoLinks
B2B-VideoLinks
More VideoLinks >>>