Isaiah Shavitt

Last updated

Isaiah Shavitt was a Polish-born Israeli and American theoretical chemist.

Contents

He was born Isaiah Kruk [1] on July 29, 1925, in Kutno, Poland but his family moved to what would become Israel in 1929. After undergraduate degrees in chemistry (1950) and chemical engineering (1951) from the Technion in Haifa, he started a Ph.D. in experimental physical chemistry, but shortly after traveled to Cambridge University on a British Council Scholarship and completed his Ph.D. (1957) under the aegis of pioneering computational chemist S. Francis Boys. [2]

Following postdoctoral work with Joseph O. Hirschfelder, a stint as a temporary assistant professor at Brandeis University, and further postdoctoral research with Martin Karplus, he became a professor at his alma mater in 1962. In 1967 he moved to a senior research position at Battelle Memorial Institute in Columbus, Ohio, United States. In 1968 he also became a part-time faculty member at the department of chemistry at Ohio State University and moved there full-time in 1981. In 1994 he retired from this position and continued part-time as an emeritus professor. Until his death he was also an adjunct professor in the department of chemistry at the University of Illinois at Urbana-Champaign, US. [2]

Shavitt's landmark achievements include being responsible for two of the first applications of the then newly available computer to chemistry; developing the Gaussian transform method [3] for calculating multicenter integrals of Slater-type orbitals; coining the concept of contracted Gaussian-type orbitals; the GUGA (Graphical Unitary Group Approach) to fast configuration interaction calculations; and major contributions to coupled cluster theory.

He is one of the founding authors of the COLUMBUS suite of ab initio computational chemistry programs.

An International Conference, entitled Molecular Quantum Mechanics: Methods and Applications" was held in memory of S. Francis Boys and in honor of Isaiah Shavitt in September, 1995 at St Catharine's College, Cambridge, and the proceedings published as a special issue [4] of the Journal of Physical Chemistry .

He was a member of the International Academy of Quantum Molecular Science.

Shavitt died at the age of 87 on Dec. 8, 2012 at Carle Foundation Hospital, Urbana. [1]

Related Research Articles

<span class="mw-page-title-main">John Pople</span> British theoretical chemist (1925–2004)

Sir John Anthony Pople was a British theoretical chemist who was awarded the Nobel Prize in Chemistry with Walter Kohn in 1998 for his development of computational methods in quantum chemistry.

Quantum chemistry, also called molecular quantum mechanics, is a branch of physical chemistry focused on the application of quantum mechanics to chemical systems, particularly towards the quantum-mechanical calculation of electronic contributions to physical and chemical properties of molecules, materials, and solutions at the atomic level. These calculations include systematically applied approximations intended to make calculations computationally feasible while still capturing as much information about important contributions to the computed wave functions as well as to observable properties such as structures, spectra, and thermodynamic properties. Quantum chemistry is also concerned with the computation of quantum effects on molecular dynamics and chemical kinetics.

In computational chemistry and molecular physics, Gaussian orbitals are functions used as atomic orbitals in the LCAO method for the representation of electron orbitals in molecules and numerous properties that depend on these.

Q-Chem is a general-purpose electronic structure package featuring a variety of established and new methods implemented using innovative algorithms that enable fast calculations of large systems on various computer architectures, from laptops and regular lab workstations to midsize clusters and HPCC, using density functional and wave-function based approaches. It offers an integrated graphical interface and input generator; a large selection of functionals and correlation methods, including methods for electronically excited states and open-shell systems; solvation models; and wave-function analysis tools. In addition to serving the computational chemistry community, Q-Chem also provides a versatile code development platform.

Rodney Joseph Bartlett is Graduate Research Professor of Chemistry and Physics, University of Florida, Gainesville, USA.

The COLUMBUS PROGRAMS are a computational chemistry software suite for calculating ab initio molecular electronic structures, designed as a collection of individual programs communicating through files. The programs focus on extended multi-reference calculations of atomic and molecular ground and excited states. In addition to standard classes of reference wave functions such as CAS and RAS, calculations can be performed with selected configurations. Some features employ the atomic orbital integrals and gradient routines from the Dalton as well as MOLCAS program suites. COLUMBUS is distributed open-source under the LGPL license.

Samuel Francis (Frank) Boys was a British theoretical chemist.

<span class="mw-page-title-main">Martin Karplus</span>

Martin Karplus is an Austrian and American theoretical chemist. He is the Director of the Biophysical Chemistry Laboratory, a joint laboratory between the French National Center for Scientific Research and the University of Strasbourg, France. He is also the Theodore William Richards Professor of Chemistry, emeritus at Harvard University. Karplus received the 2013 Nobel Prize in Chemistry, together with Michael Levitt and Arieh Warshel, for "the development of multiscale models for complex chemical systems".

<span class="mw-page-title-main">Spartan (chemistry software)</span>

Spartan is a molecular modelling and computational chemistry application from Wavefunction. It contains code for molecular mechanics, semi-empirical methods, ab initio models, density functional models, post-Hartree–Fock models, and thermochemical recipes including G3(MP2) and T1. Quantum chemistry calculations in Spartan are powered by Q-Chem.

Josef Paldus, is a Distinguished Professor Emeritus of Applied Mathematics at the University of Waterloo, Ontario, Canada.

<span class="mw-page-title-main">Russell M. Pitzer</span> American theoretical chemist and educator

Russell Mosher Pitzer is an American theoretical chemist and educator.

<span class="mw-page-title-main">CP2K</span>

CP2K is a freely available (GPL) quantum chemistry and solid state physics program package, written in Fortran 2008, to perform atomistic simulations of solid state, liquid, molecular, periodic, material, crystal, and biological systems. It provides a general framework for different methods: density functional theory (DFT) using a mixed Gaussian and plane waves approach (GPW) via LDA, GGA, MP2, or RPA levels of theory, classical pair and many-body potentials, semi-empirical and tight-binding Hamiltonians, as well as Quantum Mechanics/Molecular Mechanics (QM/MM) hybrid schemes relying on the Gaussian Expansion of the Electrostatic Potential (GEEP). The Gaussian and Augmented Plane Waves method (GAPW) as an extension of the GPW method allows for all-electron calculations. CP2K can do simulations of molecular dynamics, metadynamics, Monte Carlo, Ehrenfest dynamics, vibrational analysis, core level spectroscopy, energy minimization, and transition state optimization using NEB or dimer method.

<span class="mw-page-title-main">David Ceperley</span>

David Matthew Ceperley is a theoretical physicist in the physics department at the University of Illinois Urbana-Champaign or UIUC. He is a world expert in the area of Quantum Monte Carlo computations, a method of calculation that is generally recognised to provide accurate quantitative results for many-body problems described by quantum mechanics.

TeraChem is a computational chemistry software program designed for CUDA-enabled Nvidia GPUs. The initial development started at the University of Illinois at Urbana-Champaign and was subsequently commercialized. It is currently distributed by PetaChem, LLC, located in Silicon Valley. As of 2020, the software package is still under active development.

Michael Peter Barnett was a British theoretical chemist and computer scientist. He developed mathematical and computer techniques for quantum chemical problems, and some of the earliest software for several other kinds of computer application. After his early days in London, Essex and Lancashire, he went to King's College, London, in 1945, the Royal Radar Establishment in Malvern in 1953, IBM UK in 1955, the University of Wisconsin Department of Chemistry in 1957, and the MIT Solid State and Molecular Theory Group in 1958.

Graphical unitary group approach (GUGA) is a technique used to construct Configuration state functions (CSFs) in computational quantum chemistry. As reflected in its name, the method uses the mathematical properties of the unitary group.

<span class="mw-page-title-main">Hans Lischka</span>

Hans Lischka is an Austrian computational theoretical chemist specialized on development and application of multireference methods for the study of molecular excited states. He is the main developer of the software package Columbus for ab initio multireference calculations and co-developer of the Newton-X program.

<span class="mw-page-title-main">Laura Gagliardi</span> Italian theoretical and computational chemist

Laura Gagliardi is an Italian theoretical and computational chemist and Richard and Kathy Leventhal Professor of Chemistry and Molecular Engineering at the University of Chicago. She is known for her work on the development of electronic structure methods and their use for understanding complex chemical systems.

Benedetta Mennucci is an Italian theoretical chemist who is professor at the University of Pisa. She is a developer of the Polarizable continuum model.

Julia Elizabeth Rice is a British-American computational chemist who works for IBM Research at their Almaden Research Center in San Jose California. Her work their involves the study of nonlinear optics in the simulation of organic molecules, the development of the Mulliken software package for quantum chemistry, the management of scientific data, and connections to statistical mechanics.

References

  1. 1 2 "Isaiah Shavitt".
  2. 1 2 Kaldor, Uzi; Pitzer, Russell M. (1996). "Isaiah Shavitt". Journal of Physical Chemistry. 100 (15): 6017–6022. doi:10.1021/jp9634666.
  3. Shavitt, I.; Karplus, M. (1965). "Gaussian-Transform method for molecular integrals. I. Formulation for energy integrals". J. Chem. Phys. 43 (2): 398. Bibcode:1965JChPh..43..398S. doi:10.1063/1.1696757.
  4. Journal of Physical Chemistry, 1996, 100 (15), http://pubs.acs.org/toc/jpchax/100/15

See also Zimmerman, S. C.; Pitzer, R. M. (2014). "Isaiah Shavitt: Computational chemistry pioneer". Theoretical Chemistry Accounts. 133 (6): 1488. doi:10.1007/s00214-014-1488-3. S2CID   120618516. I.Shavitt in methods of computational Physics vol.2 Academic(1963)

Publications