Todd Martinez

Last updated
Todd J. Martínez
BornMarch 22, 1968 (1968-03-22) (age 51)
Residence Flag of the United States.svg U.S.
Nationality Flag of the United States.svg American
Alma mater Calvin College
Known for ab initio multiple spawning technique for excited states dynamics; Hijacking videogame hardware for quantum chemistry
Awards MacArthur Fellow (2005)
Scientific career
Fields physical chemistry
theoretical chemistry
Institutions Stanford University
University of Illinois
Doctoral advisor Emily A. Carter

Todd J. Martínez is a David Mulvane Ehrsam and Edward Curtis Franklin Professor of Chemistry at Stanford University and a Professor of Photon Science at the SLAC National Accelerator Laboratory.

Stanford University private research university located in Stanford, California, United States

Leland Stanford Junior University is a private research university in Stanford, California. Stanford is known for its academic strength, wealth, proximity to Silicon Valley, and ranking as one of the world's top universities.



He received his B.S. from Calvin College in 1989 and his Ph.D. from UCLA in 1994. He was a Fulbright Fellow at the Fritz Haber Institute for Molecular Dynamics at Hebrew University in Jerusalem, Israel and a University of California Presidential Postdoctoral Fellow at UCLA for two years prior to joining the faculty at the University of Illinois in 1996. He was named a Gutgsell Professor of Chemistry at the University of Illinois in 2006. He joined the Stanford faculty in 2009.

Calvin College liberal arts college

Calvin College is a liberal arts college located in Grand Rapids, Michigan. Founded in 1876, Calvin College is an educational institution of the Christian Reformed Church and stands in the Reformed tradition of Protestantism. Calvin College is named after John Calvin, the 16th-century Protestant Reformer.

Jerusalem City in the Middle East

Jerusalem is a city in the Middle East, located on a plateau in the Judaean Mountains between the Mediterranean and the Dead Sea. It is one of the oldest cities in the world, and is considered holy to the three major Abrahamic religions—Judaism, Christianity, and Islam. Both Israel and the Palestinian Authority claim Jerusalem as their capital, as Israel maintains its primary governmental institutions there and the State of Palestine ultimately foresees it as its seat of power; however, neither claim is widely recognized internationally.

Israel country in the Middle East

Israel, also known as the State of Israel, is a country in Western Asia, located on the southeastern shore of the Mediterranean Sea and the northern shore of the Red Sea. It has land borders with Lebanon to the north, Syria to the northeast, Jordan on the east, the Palestinian territories of the West Bank and Gaza Strip to the east and west, respectively, and Egypt to the southwest. The country contains geographically diverse features within its relatively small area. Israel's economic and technological center is Tel Aviv, while its seat of government and proclaimed capital is Jerusalem, although the state's sovereignty over Jerusalem has only partial recognition.

Professor Martínez is a theoretical chemist whose research focuses primarily on developing first-principles approaches to chemical reaction dynamics, starting from the fundamental equations of quantum mechanics. He is particularly interested in electronically excited states and the response of molecules to light. Reactions of electronically excited molecules often involve conical intersections, around which the potential energy surfaces have the shape of intersecting cones. He developed a method known as ab initio multiple spawning, or AIMS, which predicts the dynamic evolution of systems having conical intersections. He has created models for photoinduced isomerization in retinal, which represents the biophysical basis for vision. He has also shown how videogame hardware, especially graphical processing units (GPUs), can be used to accelerate quantum chemistry simulations. [1] [2]

Quantum mechanics branch of physics dealing with phenomena at scales of the order of the Planck constant

Quantum mechanics, including quantum field theory, is a fundamental theory in physics which describes nature at the smallest scales of energy levels of atoms and subatomic particles.

Conical intersection

In quantum chemistry, a conical intersection of two or more potential energy surfaces is the set of molecular geometry points where the potential energy surfaces are degenerate (intersect) and the non-adiabatic couplings between these states are non-vanishing. In the vicinity of conical intersections, the Born–Oppenheimer approximation breaks down and the coupling between electronic and nuclear motion becomes important, allowing non-adiabatic processes to take place. The location and characterization of conical intersections are therefore essential to the understanding of a wide range of important phenomena governed by non-adiabatic events, such as photoisomerization, photosynthesis, vision and the photostability of DNA.

The ab initio multiple spawning, or AIMS, method is a time-dependent formulation of quantum chemistry.

Martínez's research has been supported by an NSF Career Award, a MacArthur Foundation Fellowship, [3] [4] a Packard Foundation Fellowship, a Sloan Foundation Fellowship, a Beckman Young Investigators Award, [5] a Research Innovation Award, a Dreyfus Teacher-Scholar Award, and grants from the NSF, DOE, NIH, Research Corporation, and the Human Frontier Science Program (HFSP). He was elected to the American Academy of Arts & Sciences in 2011 [6] and to the National Academy of Sciences in 2019. [7]

National Science Foundation United States government agency

The National Science Foundation (NSF) is a United States government agency that supports fundamental research and education in all the non-medical fields of science and engineering. Its medical counterpart is the National Institutes of Health. With an annual budget of about US$7.8 billion, the NSF funds approximately 24% of all federally supported basic research conducted by the United States' colleges and universities. In some fields, such as mathematics, computer science, economics, and the social sciences, the NSF is the major source of federal backing.

MacArthur Foundation private foundation (US)

The John D. and Catherine T. MacArthur Foundation is the 12th-largest private foundation in the United States. Based in Chicago, the Foundation makes grants and impact investments to support non-profit organizations in Chicago, across the U.S., and in approximately 50 countries. MacArthur reports that it has awarded more than US$6.8 billion since its first grants in 1978. According to the Foundation, it has an endowment of $7.0 billion and provides approximately $260 million annually in grants and impact investments.

The Beckman Young Investigators Award was established by Mabel and Arnold Beckman in 1991, and is now administered by the Arnold and Mabel Beckman Foundation. The Beckman Young Investigator (BYI) Program is intended to provide research support to promising young faculty members in the early stages of their academic careers. Awardees receive a substantial grant, over a period of three years. The intent is to foster "innovative departures" and the invention of methods, instruments and materials that will open up new avenues of research in the chemical and life sciences. It has been awarded to the following scientists.

Representative publications

Digital object identifier Character string used as a permanent identifier for a digital object, in a format controlled by the International DOI Foundation

In computing, a Digital Object Identifier or DOI is a persistent identifier or handle used to identify objects uniquely, standardized by the International Organization for Standardization (ISO). An implementation of the Handle System, DOIs are in wide use mainly to identify academic, professional, and government information, such as journal articles, research reports and data sets, and official publications though they also have been used to identify other types of information resources, such as commercial videos.

Related Research Articles

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MOLCAS is an ab initio computational chemistry program, developed as a joint project by a number of international institutes. Focus in the program is placed on methods for calculating general electronic structures in molecular systems in both ground and excited states.

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Richard Zare American chemist

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Peter Schwerdtfeger German chemist

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Molecular modeling on GPUs

Molecular modeling on GPU is the technique of using a graphics processing unit (GPU) for molecular simulations.


CP2K is a freely available (GPL) program, written in Fortran 2003, to perform atomistic simulations of solid state, liquid, molecular 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 Hamiltonians, and Quantum Mechanics/Molecular Mechanics (QM/MM) hybrid schemes relying on the Gaussian Expansion of the Electrostatic Potential (GEEP).

Sourav Pal is one of the pioneers in the area of quantum chemistry. Pal is director of National Chemical Laboratory, and adjunct professor at the Indian Institute of Science Education and Research, both in Pune. Now he is director of Indian Institute of Science Education and Research Kolkata since 2017. He is one of the leaders in the response properties using coupled cluster based methods. His major scientific accomplishments include rigorous development of expectation value as well as extended coupled-cluster functional retaining size-extensivity of analytic properties, pioneering development of the response properties to multi-reference coupled cluster (MRCC) theory, important applications of the theory to spectra, study of the effect of electron correlation and role of exchange effects on the low energy electron molecule scattering, introduction of complex scaling and complex absorbing potential in MRCC theory to calculate electron-atom and electron-molecule resonances accurately. He has developed a non-iterative approximation to coupled-perturbed Kohn-Sham density functional theoretic equations for calculation of non-linear properties, which is implemented in the developers’ version of deMon code.

TeraChem is the first computational chemistry software program written completely from scratch to benefit from the new streaming processors such as graphics processing units (GPUs). The computational algorithms have been completely redesigned to exploit massive parallelism of CUDA-enabled Nvidia GPUs. The original development started at the University of Illinois at Urbana-Champaign. Due to the great potential of the developed technology, this GPU-accelerated software was subsequently commercialized. Now it is distributed by PetaChem, LLC, located in the Silicon Valley. The software package is under active development and new features are released often.

Martin Gruebele American scientist

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Oleg Prezhdo

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Hans Lischka

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.

Mixed quantum-classical dynamics

Mixed quantum-classical (MQC) dynamics is a class of computational theoretical chemistry methods tailored to simulate nonadiabatic (NA) processes in molecular and supramolecular chemistry. Such methods are characterized by:

  1. Propagation of nuclear dynamics through classical trajectories;
  2. Propagation of the electrons through quantum methods;
  3. A feedback algorithm between the electronic and nuclear subsystems to recover nonadiabatic information.


  1. Ufimtsev IS, Martinez TJ (2009). "Quantum Chemistry on Graphical Processing Units. 3. Analytical Energy Gradient and First Principles Molecular Dynamics". J. Chem. Theo. Comp. 5: 2619. doi:10.1021/ct9003004.
  2. "Videogame Technology or Science?". National Science Foundation.
  3. "Alumni Profile - Todd J. Martinez". Calvin College Spark.
  4. "MacArthur Foundation Profile". MacArthur Foundation.
  5. "Todd Martinez". Arnold and Mabel Beckman Foundation. Retrieved 1 August 2018.
  6. "American Academy of Arts and Sciences Announces 2011 Class of Members".
  7. "2019 NAS Election". Retrieved 2019-05-16.

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