Development of a combined quantum monte carlo-effective fragment molecular orbital method

Noncovalent Interactions by Fixed-Node Diffusion Monte Carlo: Convergence of Nodes and Energy Differences vs Gaussian Basis-Set Size

(2017) Matúš Dubecký   Journal of Chemical Theory and Computation

Communication: Toward an improved control of the fixed-node error in quantum Monte Carlo: The case of the water molecule

(2016) Michel Caffarel et al.   JOURNAL OF CHEMICAL PHYSICS

Analytic Gradients for the Effective Fragment Molecular Orbital Method

(2016) Colleen Bertoni et al.   Journal of Chemical Theory and Computation

FireWorks: a dynamic workflow system designed for high-throughput applications

(2015) Anubhav Jain et al.   CONCURRENCY AND COMPUTATION-PRACTICE & EXPERIENCE

Efficient and Accurate Fragmentation Methods

(2014) Spencer R. Pruitt et al.   ACCOUNTS OF CHEMICAL RESEARCH

Use of an auxiliary basis set to describe the polarization in the fragment molecular orbital method

(2014) Dmitri G. Fedorov et al.   CHEMICAL PHYSICS LETTERS

Barrier Heights in Quantum Monte Carlo with Linear-Scaling Generalized-Valence-Bond Wave Functions

(2013) Francesco Fracchia et al.   Journal of Chemical Theory and Computation

Fully Integrated Effective Fragment Molecular Orbital Method

(2013) Spencer R. Pruitt et al.   Journal of Chemical Theory and Computation

Quantum Monte Carlo for large chemical systems: Implementing efficient strategies for petascale platforms and beyond

(2013) Anthony Scemama et al.   JOURNAL OF COMPUTATIONAL CHEMISTRY

Multideterminant Wave Functions in Quantum Monte Carlo

(2012) Miguel A. Morales et al.   Journal of Chemical Theory and Computation

Accurate Prediction of Noncovalent Interaction Energies with the Effective Fragment Potential Method: Comparison of Energy Components to Symmetry-Adapted Perturbation Theory for the S22 Test Set

(2012) Joanna C. Flick et al.   Journal of Chemical Theory and Computation

Quantum Monte Carlo and Related Approaches

(2011) Brian M. Austin et al.   CHEMICAL REVIEWS

Acceleration of a QM/MM-QMC simulation using GPU

(2011) Yutaka Uejima et al.   JOURNAL OF COMPUTATIONAL CHEMISTRY

Diffusion Monte Carlo method with symmetry-constrained variational principle for degenerate excited states

(2011) Paul G. Hipes   PHYSICAL REVIEW B

Effective Fragment Molecular Orbital Method: A Merger of the Effective Fragment Potential and Fragment Molecular Orbital Methods†

(2010) Casper Steinmann et al.   JOURNAL OF PHYSICAL CHEMISTRY A

QWalk: A quantum Monte Carlo program for electronic structure

(2009) Lucas K. Wagner et al.   JOURNAL OF COMPUTATIONAL PHYSICS