Todd Martinez

Professor

SLAC National Accelerator Laboratory

United States

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About

Todd Martinez is a Professor at the SLAC National Accelerator Laboratory in the United States. His research interests encompass quantum chemistry, including methods for excited-state dynamics, enzyme catalysis, and the development of scalable computational frameworks. Recent publications highlight his work on tensor hypercontraction, the dynamics of solvation, and innovative software implementations in quantum chemistry.

Articles (20)

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2025

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2022

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2022

Collaborators (13)

Rui Xu

Assistant Professor

University of Southern California

UNITED STATES

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Francesco Sciortino

ITALY

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Carlos Vega

Full Professor

Universidad Complutense de Madrid

SPAIN

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David Manolopoulos

Professor of Theoretical Chemistry

University of Oxford

UNITED KINGDOM

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Ethan Curtis

Stanford University

UNITED STATES

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Eirik F. Kjønstad

NORWAY

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Stephen Craig

William T. Miller Professor

Duke University

UNITED STATES

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Yan Xia

Stanford University

UNITED STATES

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Lai-Sheng Wang

Brown University

UNITED STATES

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Elisa Pieri

Assistant Professor

University of North Carolina at Chapel Hill

UNITED STATES

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Andreas Erbs Hillers-Bendtsen

Stanford University

UNITED STATES

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David Sherrill

Professor

Georgia Institute of Technology

UNITED STATES

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Christoph Bannwarth

RWTH Aachen University

GERMANY

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Todd Martinez

Research Interests

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Articles (20)

Lowering the Scaling of Self-Consistent Field Methods by Combining Tensor Hypercontraction and a Density Difference Ansatz

Conformational ensembles reveal the origins of serine protease catalysis

Initial Conditions for Excited-State Dynamics in Solvated Systems: A Case Study

Fluorination Affects the Force Sensitivity and Nonequilibrium Dynamics of the Mechanochemical Unzipping of Ladderanes

Photoinduced hydrogen dissociation in thymine predicted by coupled cluster theory

Extending GPU-accelerated Gaussian integrals in the TeraChem software package to f type orbitals: Implementation and applications

Attosecond Probing of Coherent Vibrational Dynamics in CBr4

Sparse adaptive basis set methods for solution of the time dependent Schrodinger equation

Massively scalable workflows for quantum chemistry: BigChem and ChemCloud

QuTree: A tree tensor network package

2021 JCP Emerging Investigator Special Collection

Single-Point Extrapolation to the Complete Basis Set Limit through Deep Learning

Geometric phase in coupled cluster theory

A Nitrogen Out-of-Plane (NOOP) Mechanism for Imine-Based Light-Driven Molecular Motors

SQMBox: Interfacing a semiempirical integral library to modular ab initio electronic structure enables new semiempirical methods

TeraChem protocol buffers (TCPB): Accelerating QM and QM/MM simulations with a client–server model

First principles reaction discovery: from the Schrodinger equation to experimental prediction for methane pyrolysis

Multinode Multi-GPU Two-Electron Integrals: Code Generation Using the Regent Language

Enhanced Sampling Aided Design of Molecular Photoswitches

A multi-stage single photochrome system for controlled photoswitching responses

Collaborators (13)

Rui Xu

Francesco Sciortino

Carlos Vega

David Manolopoulos

Ethan Curtis

Eirik F. Kjønstad

Stephen Craig

Yan Xia

Lai-Sheng Wang

Elisa Pieri

Andreas Erbs Hillers-Bendtsen

David Sherrill

Christoph Bannwarth

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