Multi-state effective Hamiltonian and size-consistency corrections in stochastic configuration interactions

Incremental full configuration interaction

(2017) Paul M. Zimmerman   JOURNAL OF CHEMICAL PHYSICS

Perspective: Explicitly correlated electronic structure theory for complex systems

(2017) Andreas Grüneis et al.   JOURNAL OF CHEMICAL PHYSICS

Stochastic multi-reference perturbation theory with application to the linearized coupled cluster method

(2017) Guillaume Jeanmairet et al.   JOURNAL OF CHEMICAL PHYSICS

Hybrid stochastic-deterministic calculation of the second-order perturbative contribution of multireference perturbation theory

(2017) Yann Garniron et al.   JOURNAL OF CHEMICAL PHYSICS

Semistochastic Heat-Bath Configuration Interaction Method: Selected Configuration Interaction with Semistochastic Perturbation Theory

(2017) Sandeep Sharma et al.   Journal of Chemical Theory and Computation

Linked coupled cluster Monte Carlo

(2016) R. S. T. Franklin et al.   JOURNAL OF CHEMICAL PHYSICS

Communication: An adaptive configuration interaction approach for strongly correlated electrons with tunable accuracy

(2016) Jeffrey B. Schriber et al.   JOURNAL OF CHEMICAL PHYSICS

Combining the Complete Active Space Self-Consistent Field Method and the Full Configuration Interaction Quantum Monte Carlo within a Super-CI Framework, with Application to Challenging Metal-Porphyrins

(2016) Giovanni Li Manni et al.   Journal of Chemical Theory and Computation

Heat-Bath Configuration Interaction: An Efficient Selected Configuration Interaction Algorithm Inspired by Heat-Bath Sampling

(2016) Adam A. Holmes et al.   Journal of Chemical Theory and Computation

A study of potential energy curves from the model space quantum Monte Carlo method

(2015) Yuhki Ohtsuka et al.   JOURNAL OF CHEMICAL PHYSICS

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

(2015) N. S. Blunt et al.   JOURNAL OF CHEMICAL PHYSICS

Analytic nuclear forces and molecular properties from full configuration interaction quantum Monte Carlo

(2015) Robert E. Thomas et al.   JOURNAL OF CHEMICAL PHYSICS

Krylov-Projected Quantum Monte Carlo Method

(2015) N. S. Blunt et al.   PHYSICAL REVIEW LETTERS

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

(2015) Catherine Overy et al.   JOURNAL OF CHEMICAL PHYSICS

Excited states from quantum Monte Carlo in the basis of Slater determinants

(2014) Alexander Humeniuk et al.   JOURNAL OF CHEMICAL PHYSICS

Linear-scaling and parallelisable algorithms for stochastic quantum chemistry

(2014) George H. Booth et al.   MOLECULAR PHYSICS

Stochastic determination of effective Hamiltonian for the full configuration interaction solution of quasi-degenerate electronic states

(2013) Seiichiro Ten-no   JOURNAL OF CHEMICAL PHYSICS

Communication: Excited states, dynamic correlation functions and spectral properties from full configuration interaction quantum Monte Carlo

(2012) George H. Booth et al.   JOURNAL OF CHEMICAL PHYSICS

Semistochastic Projector Monte Carlo Method

(2012) F. R. Petruzielo et al.   PHYSICAL REVIEW LETTERS

Variational configuration interaction methods and comparison with perturbation theory

(2010) J. A. Pople et al.   INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY

Communications: Survival of the fittest: Accelerating convergence in full configuration-interaction quantum Monte Carlo

(2010) Deidre Cleland et al.   JOURNAL OF CHEMICAL PHYSICS

Stochastic Coupled Cluster Theory

(2010) Alex J. W. Thom   PHYSICAL REVIEW LETTERS

Fermion Monte Carlo without fixed nodes: A game of life, death, and annihilation in Slater determinant space

(2009) George H. Booth et al.   JOURNAL OF CHEMICAL PHYSICS

The multi-reference retaining the excitation degree perturbation theory: A size-consistent, unitary invariant, and rapidly convergent wavefunction based ab initio approach

(2008) Reinhold F. Fink   CHEMICAL PHYSICS