43 citations · 163 across the 11 of their papers we have counts for
11 papers
Toward linear scaling auxiliary field quantum Monte Carlo with local natural orbitals
Jo S. Kurian, Hong-Zhou Ye, Ankit Mahajan +2
We develop a local correlation variant of auxiliary field quantum Monte Carlo (AFQMC) that is based on local natural orbitals (LNO-AFQMC). In LNO-AFQMC, independent AFQMC calculati…
Response properties in phaseless auxiliary field quantum Monte Carlo
Ankit Mahajan, Jo S. Kurian, Joonho Lee +2
We present a method for calculating first-order response properties in phaseless auxiliary field quantum Monte Carlo (AFQMC) through the application of automatic differentiation (A…
Microscopic Theory of Multimode Polariton Dispersion in Multilayered Materials
Arkajit Mandal, Ding Xu, Ankit Mahajan +3
We develop a microscopic theory for the multimode polariton dispersion in materials coupled to cavity radiation modes. Starting from a microscopic light-matter Hamiltonian, we devi…
ipie: A Python-based Auxiliary-Field Quantum Monte Carlo Program with Flexibility and Efficiency on CPUs and GPUs
Fionn D. Malone, Ankit Mahajan, James S. Spencer +1
We report the development of a python-based auxiliary-field quantum Monte Carlo (AFQMC) program, ipie, with preliminary timing benchmarks and new AFQMC results on the isomerization…
Selected configuration interaction wave functions in phaseless auxiliary field quantum Monte Carlo
Ankit Mahajan, Joonho Lee, Sandeep Sharma
We present efficient algorithms for using selected configuration interaction (sCI) trial wave functions in phaseless auxiliary field quantum Monte Carlo (ph-AFQMC). These advanceme…
Taming the sign problem in auxiliary field quantum Monte Carlo using accurate trial wave functions
Ankit Mahajan, Sandeep Sharma
We explore different ways of incorporating accurate trial wave functions into free projection auxiliary field quantum Monte Carlo (fp-AFQMC). Trial states employed include coupled…
Efficient local energy evaluation for multi-Slater wave functions in orbital space quantum Monte Carlo
Ankit Mahajan, Sandeep Sharma
Recent developments in selected configuration interaction methods have led to increased interest in using multi-Slater trial wave functions in various quantum Monte Carlo (QMC) met…
Efficient multireference perturbation theory without high-order reduced density matrices
Nick S. Blunt, Ankit Mahajan, Sandeep Sharma
We present a stochastic approach to perform strongly contracted n-electron valence state perturbation theory (SC-NEVPT), which only requires one- and two-body reduced density matri…
Multireference configuration interaction and perturbation theory without reduced density matrices
Ankit Mahajan, Nick S. Blunt, Iliya Sabzevari +1
The computationally expensive evaluation and storage of high-rank reduced density matrices (RDMs) has been the bottleneck in the calculation of dynamic correlation for multireferen…
An accelerated linear method for optimizing non-linear wavefunctions in variational Monte Carlo
Iliya Sabzevari, Ankit Mahajan, Sandeep Sharma
Although the linear method is one of the most robust algorithms for optimizing non-linearly parametrized wavefunctions in variational Monte Carlo, it suffers from a memory bottlene…
Symmetry projected Jastrow mean field wavefunction in variational Monte Carlo
Ankit Mahajan, Sandeep Sharma
We extend our low-scaling variational Monte Carlo (VMC) algorithm to optimize the symmetry projected Jastrow mean field (SJMF) wavefunctions. These wavefunctions consist of a symme…