About

I am a postdoctoral researcher in the Reichman group at Columbia University, using computational simulations to uncover the properties of correlated quantum systems. I develop quantum Monte Carlo techniques to perform ab initio calculations of electronic structure, particularly for systems with strong correlations. A significant part of my work also involves studying how electrons interact with lattice vibrations in condensed matter, focusing on understanding spectroscopic and transport properties of polarons.

Current research areas include:

• Auxiliary Field Quantum Monte Carlo for transition metal systems
• Electron-phonon coupling using neural quantum states
• Chirality induced spin selectivity in transport from first principles

Education

• Ph.D. in Chemical Physics - University of Colorado, Boulder
  Advisor: Prof. Sandeep Sharma
  Thesis: Stochastic electronic structure theory

• Integrated Masters in Physics - IIT Bombay
  Minor in Computer Science

Recent Publications

Publications can be found on Google Scholar. Some of my recent works include:

• Beyond CCSD (T) accuracy at lower scaling with auxiliary field quantum Monte Carlo arXiv:2410.02885

• Structure and dynamics of electron-phonon coupled systems using neural quantum states arXiv:2405.08701

• Too Fast for Spin Flipping: Absence of Chirality-Induced Spin Selectivity in Coherent Electron Transport through Single-Molecule Junctions Journal website

Software & Code

I enjoy writing differentiable and performant code (in JAX 😃).

• ad_afqmc: End-to-end differentiable Auxiliary Field Quantum Monte Carlo
• nn_eph: Neural quantum states for electron-phonon interactions
• Dice: Suite of multi-reference electronic structure methods in C++

Get in touch!

Email: ankitmahajan76 [at] gmail.com
GitHub: ankit76