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itensorchemistry.jl's Introduction

Hi ๐Ÿ‘‹

Hello! I'm Matt Fishman, a Research Scientist and Software Engineer at the Center for Computational Quantum Physics (CCQ), part of the Flatiron Institute in New York. I lead the development of @ITensor. Find out more on my personal page.

  • I received my Ph.D. from Caltech in the Spring of 2018. My thesis was on the development of tensor network algorithms.
  • I am currently the lead developer of ITensor (co-developed with @emstoudenmire), a leading tensor network software library with applications to quantum physics, quantum computing, machine learning and chemistry.
  • ITensor was originally written in C++. I led the development of the Julia port called ITensors.jl, which was officially released in May of 2020.
  • Along with @GTorlai I am a co-developer of the PastaQ.jl Julia library for simulating and analyzing quantum computers.
  • I primarily code in Julia and C++ (more in Julia lately).
  • I am interesting in writing simple to use and high performance code.
  • I am most excited about my recent work in applying tools like automatic differentiation, multithreading, and interactive visualization to improve tensor network software and algorithms.
  • I am interested in learning more about applying other high performance computing (HPC) techniques like GPUs and distributed computing to improve tensor network software.
  • Check out my repositories and reach out with any questions you have or if you are interested in contributing to the ITensor ecosystem!

itensorchemistry.jl's People

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itensorchemistry.jl's Issues

Sure of the units in the README plot?

Hi,

Maybe I miss something trivial here, but are you guys sure of the units in the example in the readme?

If I remember my quantum chemistry correctly, the equilibrium distance in H2 should be around 1.4 a.u., but you give about half of that. Are you plotting this maybe in angstrom? Or this is the distance from the center of mass?

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