We describe a modification of the stochastic coupled cluster algorithm that allows the use of multiple reference determinants. By considering the secondary references as excitations of the primary reference and using them to change the acceptance criteria for selection and spawning, we obtain a simple form of stochastic multireference coupled cluster which preserves the appealing aspects of the single reference approach. The method is able to successfully describe strongly correlated molecular systems using few references and low cluster truncation levels, showing promise as a tool to tackle strong correlation in more general systems. Moreover, it allows simple and comprehensive control of the included references and excitorsthereof, and th...
We propose a modified coupled cluster Monte Carlo algorithm that stochastically samples connected te...
The multireference (MR) generalization of coupled cluster (CC) theory aims to describe both the stat...
Inspired by our earlier semi-stochastic work aimed at converging high-level coupled-cluster (CC) ene...
Nowdays, coupled cluster method belongs to one of the most used quantum chemical methods. However, t...
Our overarching goal is the development of wavefunction-based quantum chemistry methods that give go...
This thesis is concerned with the development and extension of various new approaches to solving the...
Multireference Configuration Interaction (MRCI) is widely and successfully used for the accurate com...
Coupled cluster (CC) theory is widely accepted as the most accurate and generally applicable approac...
Coupled cluster theory is a vital cornerstone of electronic structure theory and is being applied to...
The coupled-cluster (CC) equations including single, double, triple and quadruple excitations (CCSDT...
We consider a new formulation of the stochastic coupled cluster method in terms of the similarity tr...
Coupled-cluster theory in its single-reference formulation represents one of the most successful app...
We consider the sampling of the coupled cluster expansion within stochastic coupled cluster theory. ...
Comparative benchmark calculations are presented for coupled cluster theory in its standard formulat...
This thesis details the development of quantum chemical methods for the accurate theoretical descrip...
We propose a modified coupled cluster Monte Carlo algorithm that stochastically samples connected te...
The multireference (MR) generalization of coupled cluster (CC) theory aims to describe both the stat...
Inspired by our earlier semi-stochastic work aimed at converging high-level coupled-cluster (CC) ene...
Nowdays, coupled cluster method belongs to one of the most used quantum chemical methods. However, t...
Our overarching goal is the development of wavefunction-based quantum chemistry methods that give go...
This thesis is concerned with the development and extension of various new approaches to solving the...
Multireference Configuration Interaction (MRCI) is widely and successfully used for the accurate com...
Coupled cluster (CC) theory is widely accepted as the most accurate and generally applicable approac...
Coupled cluster theory is a vital cornerstone of electronic structure theory and is being applied to...
The coupled-cluster (CC) equations including single, double, triple and quadruple excitations (CCSDT...
We consider a new formulation of the stochastic coupled cluster method in terms of the similarity tr...
Coupled-cluster theory in its single-reference formulation represents one of the most successful app...
We consider the sampling of the coupled cluster expansion within stochastic coupled cluster theory. ...
Comparative benchmark calculations are presented for coupled cluster theory in its standard formulat...
This thesis details the development of quantum chemical methods for the accurate theoretical descrip...
We propose a modified coupled cluster Monte Carlo algorithm that stochastically samples connected te...
The multireference (MR) generalization of coupled cluster (CC) theory aims to describe both the stat...
Inspired by our earlier semi-stochastic work aimed at converging high-level coupled-cluster (CC) ene...