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Excited states in auxiliary field quantum Monte Carlo
Ankit Mahajan, Sandeep Sharma, Shiwei Zhang +1
We systematically investigate the calculation of excited states in quantum chemistry using auxiliary field quantum Monte Carlo (AFQMC). Symmetry allows targeting of the lowest trip…
Mixed Quantum-Classical Methods for Polaron Spectral Functions
Haimi Nguyen, Arkajit Mandal, Ankit Mahajan +1
In this work, using two distinct semiclassical approaches, namely the mean-field Ehrenfest (MFE) method and the mapping approach to surface hopping (MASH), we investigate the spect…
Beyond CCSD(T) accuracy at lower scaling with auxiliary field quantum Monte Carlo
Ankit Mahajan, James H. Thorpe, Jo S. Kurian +3
We introduce a black-box auxiliary field quantum Monte Carlo (AFQMC) approach to perform highly accurate electronic structure calculations using configuration interaction singles a…
Correlation Functions From Tensor Network Influence Functionals: The Case of the Spin-Boson Model
Haimi Nguyen, Nathan Ng, Lachlan P. Lindoy +4
We investigate the application of matrix product state (MPS) representations of the influence functionals (IF) for the calculation of real-time equilibrium correlation functions in…
Scalable Ab Initio Electronic Structure Methods with Near Chemical Accuracy for Main Group Chemistry
Yujing Wei, Sibali Debnath, John L. Weber +3
This study evaluates the precision of widely recognized quantum chemical methodologies, CCSD(T), DLPNO-CCSD(T) and localized ph-AFQMC, for determining the thermochemistry of main g…
Hierarchical Framework for Predicting Entropies in Bottom-Up Coarse-Grained Models
Jaehyeok Jin, David R. Reichman
The thermodynamic entropy of coarse-grained (CG) models stands as one of the most important properties for quantifying the missing information during the CG process and for establi…