Ankit Mahajan

11PUBLICATIONS

30CO-AUTHORS

Radiation and matterTheoretical quantum chemistryElectrostatics and electrodynamicsElectronic and magnetic properties of condensed matter; superconductivityFormal methods for software

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Publications (11)

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|Jul 01, 2026

Nuclear Gradients from Auxiliary-Field Quantum Monte Carlo and Their Applications in ML-Driven Geometry Optimization and Transition State Search.

|Mar 03, 2026

Evaluating Multiconfigurational Trials for Accurate Phaseless Auxiliary-Field Quantum Monte Carlo on 3d Transition Metal Complexes.

Hung T Vuong, Ankit Mahajan, John L Weber

|Jan 23, 2026

Excited states in auxiliary field quantum Monte Carlo.

Ankit Mahajan, Sandeep Sharma, Shiwei Zhang

|Sep 15, 2025

Mixed quantum-classical methods for polaron spectral functions.

Haimi Nguyen, Arkajit Mandal, Ankit Mahajan

|Jul 02, 2025

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

Liang Li, Wanzhuo Shi, Ankit Mahajan

|Feb 05, 2025

Beyond CCSD(T) Accuracy at Lower Scaling with Auxiliary Field Quantum Monte Carlo.

Ankit Mahajan, James H Thorpe, Jo S Kurian

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Frequent Collaborators

David R Reichman

Sandeep Sharma

Jo S Kurian

Junjie Yang

Zhi-Hao Cui

Huanchen Zhai

Garnet Kin-Lic Chan

Tong Jiang

Moritz K A Baumgarten

1 joint publications

Pierre-François Loos

Frequent Collaborators

David R Reichman

Sandeep Sharma

Jo S Kurian

Junjie Yang