Multireference approaches for excited states of molecules

H Lischka, D Nachtigallova, AJA Aquino… - Chemical …, 2018 - ACS Publications
Understanding the properties of electronically excited states is a challenging task that
becomes increasingly important for numerous applications in chemistry, molecular physics …

[HTML][HTML] NECI: N-Electron Configuration Interaction with an emphasis on state-of-the-art stochastic methods

K Guther, RJ Anderson, NS Blunt… - The Journal of …, 2020 - pubs.aip.org
We present NECI, a state-of-the-art implementation of the Full Configuration Interaction
Quantum Monte Carlo (FCIQMC) algorithm, a method based on a stochastic application of …

A general second order complete active space self-consistent-field solver for large-scale systems

Q Sun, J Yang, GKL Chan - Chemical Physics Letters, 2017 - Elsevier
We present a new second order complete active space self-consistent field implementation
to converge wavefunctions for both large active spaces and large atomic orbital (AO) bases …

Converging high-level coupled-cluster energetics by Monte Carlo sampling and moment expansions

JE Deustua, J Shen, P Piecuch - Physical review letters, 2017 - APS
We propose a new approach to the determination of accurate electronic energies that are
equivalent to the results of high-level coupled-cluster (CC) calculations. The approach is …

Stochastic multiconfigurational self-consistent field theory

RE Thomas, Q Sun, A Alavi… - Journal of chemical theory …, 2015 - ACS Publications
The multiconfigurational self-consistent field theory is considered the standard starting point
for almost all multireference approaches required for strongly correlated molecular …

The shape of full configuration interaction to come

JJ Eriksen - The Journal of Physical Chemistry Letters, 2020 - ACS Publications
We present a Perspective on what the future holds for full configuration interaction (FCI)
theory, with an emphasis on conceptual rather than technical details. Upon revisiting the …

Semi-stochastic full configuration interaction quantum Monte Carlo: Developments and application

NS Blunt, SD Smart, JAF Kersten, JS Spencer… - The Journal of …, 2015 - pubs.aip.org
We expand upon the recent semi-stochastic adaptation to full configuration interaction
quantum Monte Carlo (FCIQMC). We present an alternate method for generating the …

Linear-scaling and parallelisable algorithms for stochastic quantum chemistry

GH Booth, SD Smart, A Alavi - Molecular Physics, 2014 - Taylor & Francis
For many decades, quantum chemical method development has been dominated by
algorithms which involve increasingly complex series of tensor contractions over one …

Unbiased reduced density matrices and electronic properties from full configuration interaction quantum Monte Carlo

C Overy, GH Booth, NS Blunt, JJ Shepherd… - The Journal of …, 2014 - pubs.aip.org
Properties that are necessarily formulated within pure (symmetric) expectation values are
difficult to calculate for projector quantum Monte Carlo approaches, but are critical in order to …

An excited-state approach within full configuration interaction quantum Monte Carlo

NS Blunt, SD Smart, GH Booth, A Alavi - The Journal of Chemical …, 2015 - pubs.aip.org
We present a new approach to calculate excited states with the full configuration interaction
quantum Monte Carlo (FCIQMC) method. The approach uses a Gram-Schmidt procedure …