Generalizing the self-healing diffusion Monte Carlo approach to finite temperature: A path for the optimization of low-energy many-body bases

Minimum energy pathways via quantum Monte Carlo

(2013) S. Saccani et al.   JOURNAL OF CHEMICAL PHYSICS

Fixed-phase correlation-function quantum Monte Carlo calculations for ground and excited states of helium in neutron-star magnetic fields

(2013) Dirk Meyer et al.   PHYSICAL REVIEW A

Impact of electron density on the fixed-node errors in Quantum Monte Carlo of atomic systems

(2012) K.M. Rasch et al.   CHEMICAL PHYSICS LETTERS

Many-body calculations of low-energy eigenstates in magnetic and periodic systems with self-healing diffusion Monte Carlo: Steps beyond the fixed phase

(2012) Fernando Agustín Reboredo   JOURNAL OF CHEMICAL PHYSICS

Finite-temperature electronic simulations without the Born-Oppenheimer constraint

(2012) Guglielmo Mazzola et al.   JOURNAL OF CHEMICAL PHYSICS

Approaching chemical accuracy with quantum Monte Carlo

(2012) F. R. Petruzielo et al.   JOURNAL OF CHEMICAL PHYSICS

Towards an exact description of electronic wavefunctions in real solids

(2012) George H. Booth et al.   NATURE

Effect of lattice vibrations on magnetic phase transition in bcc iron

(2012) Junqi Yin et al.   PHYSICAL REVIEW B

Implications of the two nodal domains conjecture for ground state fermionic wave functions

(2012) Dario Bressanini   PHYSICAL REVIEW B

All-Electron Path Integral Monte Carlo Simulations of Warm Dense Matter: Application to Water and Carbon Plasmas

(2012) K. P. Driver et al.   PHYSICAL REVIEW LETTERS

Quantum Monte Carlo and Related Approaches

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

Computing the energy of a water molecule using multideterminants: A simple, efficient algorithm

(2011) Bryan K. Clark et al.   JOURNAL OF CHEMICAL PHYSICS

Diffusion Monte Carlo: Exponential scaling of computational cost for large systems

(2010) Norbert Nemec   PHYSICAL REVIEW B

Equation of state of metallic hydrogen from coupled electron-ion Monte Carlo simulations

(2010) Miguel A. Morales et al.   PHYSICAL REVIEW E

Systematic Reduction of Sign Errors in Many-Body Calculations of Atoms and Molecules

(2010) Michal Bajdich et al.   PHYSICAL REVIEW LETTERS

A fast and efficient algorithm for Slater determinant updates in quantum Monte Carlo simulations

(2009) Phani K. V. V. Nukala et al.   JOURNAL OF CHEMICAL PHYSICS

Excited state calculations using phaseless auxiliary-field quantum Monte Carlo: Potential energy curves of low-lying C2 singlet states

(2009) Wirawan Purwanto et al.   JOURNAL OF CHEMICAL PHYSICS

Absorption Spectrum of the Green Fluorescent Protein Chromophore: A Difficult Case for ab Initio Methods?

(2009) Claudia Filippi et al.   Journal of Chemical Theory and Computation

Self-healing diffusion quantum Monte Carlo algorithms: Direct reduction of the fermion sign error in electronic structure calculations

(2009) F. A. Reboredo et al.   PHYSICAL REVIEW B

Systematic reduction of sign errors in many-body problems: Generalization of self-healing diffusion Monte Carlo to excited states

(2009) Fernando Agustín Reboredo   PHYSICAL REVIEW B

Full optimization of Jastrow–Slater wave functions with application to the first-row atoms and homonuclear diatomic molecules

(2008) Julien Toulouse et al.   JOURNAL OF CHEMICAL PHYSICS

Density-density functionals and effective potentials in many-body electronic structure calculations

(2008) F. A. Reboredo et al.   PHYSICAL REVIEW B

Pfaffian pairing and backflow wavefunctions for electronic structure quantum Monte Carlo methods

(2008) M. Bajdich et al.   PHYSICAL REVIEW B