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Excited States, Dynamic Correlation Functions and Spectral Properties from Full Configuration Interaction Quantum Monte Carlo
George H. Booth, Garnet Kin-Lic Chan
In this communication, we propose a method for obtaining isolated excited states within the Full Configuration Interaction Quantum Monte Carlo framework. This method allows for sta…
Emergence of Critical Phenomena in Full Configuration Interaction Quantum Monte Carlo
James J. Shepherd, Lauretta R. Schwarz, Robert E. Thomas +3
There has been recent literature discussion on the origin and severity of the `sign problem' in full configuration interaction quantum Monte Carlo (FCIQMC) and its `initiator' adap…
An explicitly correlated approach to basis set incompleteness in Full Configuration Interaction Quantum Monte Carlo
George H. Booth, Deidre Cleland, Ali Alavi +1
By performing a stochastic dynamic in a space of Slater determinants, the Full Configuration Interaction Quantum Monte Carlo (FCIQMC) method has been able to obtain energies which…
Convergence of many-body wavefunction expansions using a plane wave basis: from the homogeneous electron gas to the solid state
James J. Shepherd, Andreas Grüneis, George H. Booth +2
Using the finite simulation-cell homogeneous electron gas (HEG) as a model, we investigate the convergence of the correlation energy to the complete basis set (CBS) limit in method…
Investigation of the Full Configuration Interaction Quantum Monte Carlo Method Using Homogeneous Electron Gas Models
James J. Shepherd, George H. Booth, Ali Alavi
Using the homogeneous electron gas (HEG) as a model, we investigate the sources of error in the `initiator' adaptation to Full Configuration Interaction Quantum Monte Carlo (i-FCIQ…