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

Reexamination of the calculation of two-center, two-electron integrals over Slater-type orbitals. III. Case study of the beryllium dimer

(2015) Michał Lesiuk et al.   PHYSICAL REVIEW A

AccurateAb InitioCalculation of Ionization Potentials of the First-Row Transition Metals with the Configuration-Interaction Quantum Monte Carlo Technique

(2015) Robert E. Thomas 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

Spectroscopic accuracy directly from quantum chemistry: Application to ground and excited states of beryllium dimer

(2014) Sandeep Sharma et al.   JOURNAL OF CHEMICAL PHYSICS

Linear-scaling and parallelisable algorithms for stochastic quantum chemistry

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

Density-matrix quantum Monte Carlo method

(2014) N. S. Blunt et al.   PHYSICAL REVIEW B

Assessment of Perturbative Explicitly Correlated Methods for Prototypes of Multiconfiguration Electronic Structure

(2013) Luke B. Roskop et al.   Journal of Chemical Theory and Computation

The sign problem and population dynamics in the full configuration interaction quantum Monte Carlo method

(2012) J. S. Spencer et al.   JOURNAL OF CHEMICAL PHYSICS

An explicitly correlated approach to basis set incompleteness in full configuration interaction quantum Monte Carlo

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

Canonical transcorrelated theory with projected Slater-type geminals

(2012) Takeshi Yanai et al.   JOURNAL OF CHEMICAL PHYSICS

Investigation of the full configuration interaction quantum Monte Carlo method using homogeneous electron gas models

(2012) James J. Shepherd et al.   JOURNAL OF CHEMICAL PHYSICS

Towards an exact description of electronic wavefunctions in real solids

(2012) George H. Booth et al.   NATURE

Full configuration interaction perspective on the homogeneous electron gas

(2012) James J. Shepherd et al.   PHYSICAL REVIEW B

Convergence of many-body wave-function expansions using a plane-wave basis: From homogeneous electron gas to solid state systems

(2012) James J. Shepherd et al.   PHYSICAL REVIEW B

Semistochastic Projector Monte Carlo Method

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

Explicitly Correlated R12/F12 Methods for Electronic Structure

(2011) Liguo Kong et al.   CHEMICAL REVIEWS

Explicitly Correlated Electrons in Molecules

(2011) Christof Hättig et al.   CHEMICAL REVIEWS

SF-[2]R12: A spin-adapted explicitly correlated method applicable to arbitrary electronic states

(2011) Liguo Kong et al.   JOURNAL OF CHEMICAL PHYSICS

A study of electron affinities using the initiator approach to full configuration interaction quantum Monte Carlo

(2011) D. M. Cleland et al.   JOURNAL OF CHEMICAL PHYSICS

Breaking the carbon dimer: The challenges of multiple bond dissociation with full configuration interaction quantum Monte Carlo methods

(2011) George H. Booth et al.   JOURNAL OF CHEMICAL PHYSICS

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

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

Measuring Renyi Entanglement Entropy in Quantum Monte Carlo Simulations

(2010) Matthew B. Hastings et al.   PHYSICAL REVIEW LETTERS

Universal perturbative explicitly correlated basis set incompleteness correction

(2009) Martin Torheyden et al.   JOURNAL OF CHEMICAL PHYSICS

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

On the Elusive Twelfth Vibrational State of Beryllium Dimer

(2009) K. Patkowski et al.   SCIENCE

Beryllium Dimer--Caught in the Act of Bonding

(2009) J. M. Merritt et al.   SCIENCE