How large are nonadiabatic effects in atomic and diatomic systems?

Quantum treatment of protons with the reduced explicitly correlated Hartree-Fock approach

(2015) Andrew Sirjoosingh et al.   JOURNAL OF CHEMICAL PHYSICS

Nuclear-electronic orbital reduced explicitly correlated Hartree-Fock approach: Restricted basis sets and open-shell systems

(2015) Kurt R. Brorsen et al.   JOURNAL OF CHEMICAL PHYSICS

Entanglement and the Born-Oppenheimer approximation in an exactly solvable quantum many-body system

(2014) Peter A. Bouvrie et al.   EUROPEAN PHYSICAL JOURNAL D

Erratum: “The exact molecular wavefunction as a product of an electronic and a nuclear wavefunction” [J. Chem. Phys. 138, 224110 (2013)]

(2014) Lorenz S. Cederbaum   JOURNAL OF CHEMICAL PHYSICS

An algorithm for nonrelativistic quantum-mechanical finite-nuclear-mass variational calculations of nitrogen atom in L = 0, M = 0 states using all-electrons explicitly correlated Gaussian basis functions

(2014) Keeper L. Sharkey et al.   JOURNAL OF CHEMICAL PHYSICS

Beyond the Born-Oppenheimer approximation with quantum Monte Carlo methods

(2014) Norm M. Tubman et al.   PHYSICAL REVIEW A

Is the Molecular Berry Phase an Artifact of the Born-Oppenheimer Approximation?

(2014) Seung Kyu Min et al.   PHYSICAL REVIEW LETTERS

A survey on pure sampling in quantum Monte Carlo methods

(2013) Stuart M. Rothstein   CANADIAN JOURNAL OF CHEMISTRY

Reduced explicitly correlated Hartree-Fock approach within the nuclear-electronic orbital framework: Theoretical formulation

(2013) Andrew Sirjoosingh et al.   JOURNAL OF CHEMICAL PHYSICS

The exact molecular wavefunction as a product of an electronic and a nuclear wavefunction

(2013) Lorenz S. Cederbaum   JOURNAL OF CHEMICAL PHYSICS

Theory and application of explicitly correlated Gaussians

(2013) Jim Mitroy et al.   REVIEWS OF MODERN PHYSICS

Born–Oppenheimer and Non-Born–Oppenheimer, Atomic and Molecular Calculations with Explicitly Correlated Gaussians

(2012) Sergiy Bubin et al.   CHEMICAL REVIEWS

Finite-temperature electronic simulations without the Born-Oppenheimer constraint

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

Multicomponent density functional theory study of the interplay between electron-electron and electron-proton correlation

(2012) Andrew Sirjoosingh et al.   JOURNAL OF CHEMICAL PHYSICS

Multideterminant Wave Functions in Quantum Monte Carlo

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

Few-body reference data for multicomponent formalisms: Light-nuclei molecules

(2012) Ilkka Kylänpää et al.   PHYSICAL REVIEW A

Quantum Monte Carlo study of the first-row atoms and ions

(2011) P. Seth et al.   JOURNAL OF CHEMICAL PHYSICS

Prospects for release-node quantum Monte Carlo

(2011) Norm M. Tubman et al.   JOURNAL OF CHEMICAL PHYSICS

First-principles simulation of molecular dissociation–recombination equilibrium

(2011) Ilkka Kylänpää et al.   JOURNAL OF CHEMICAL PHYSICS

Very accurate potential energy curve of the LiH molecule

(2011) Wei-Cheng Tung et al.   JOURNAL OF CHEMICAL PHYSICS

Accurate variational calculations of the ground 2Po(1s22s22p) and excited 2S(1s22s2p2) and 2Po(1s22s23p) states of singly ionized carbon atom

(2011) Sergiy Bubin et al.   JOURNAL OF CHEMICAL PHYSICS

The ab initio ground-state potential energy function of beryllium monohydride, BeH

(2011) Jacek Koput   JOURNAL OF CHEMICAL PHYSICS

Derivation of an Electron–Proton Correlation Functional for Multicomponent Density Functional Theory within the Nuclear–Electronic Orbital Approach

(2011) Andrew Sirjoosingh et al.   Journal of Chemical Theory and Computation

Correlated-Gaussian calculations of the ground and low-lying excited states of the boron atom

(2011) Sergiy Bubin et al.   PHYSICAL REVIEW A

Variational upper bounds for low-lying states of lithium

(2011) L. M. Wang et al.   PHYSICAL REVIEW A

Accelerating Quantum Monte Carlo Simulations of Real Materials on GPU Clusters

(2010) Kenneth Esler et al.   COMPUTING IN SCIENCE & ENGINEERING

Finite temperature quantum statistics of H3+ molecular ion

(2010) Ilkka Kylänpää et al.   JOURNAL OF CHEMICAL PHYSICS

Isotope shifts of the three lowest S1 states of the B+ ion calculated with a finite-nuclear-mass approach and with relativistic and quantum electrodynamics corrections

(2010) Sergiy Bubin et al.   JOURNAL OF CHEMICAL PHYSICS

Approaching chemical accuracy using full configuration-interaction quantum Monte Carlo: A study of ionization potentials

(2010) George H. Booth et al.   JOURNAL OF CHEMICAL PHYSICS

Sub-meV accuracy in first-principles computations of the ionization potentials and electron affinities of the atoms H to Ne

(2010) Wim Klopper et al.   PHYSICAL REVIEW A

Non-Born–Oppenheimer calculations of the BH molecule

(2009) Sergiy Bubin et al.   JOURNAL OF CHEMICAL PHYSICS

Determination of the ionization and dissociation energies of the hydrogen molecule

(2009) Jinjun Liu et al.   JOURNAL OF CHEMICAL PHYSICS

Continuum variational and diffusion quantum Monte Carlo calculations

(2009) R J Needs et al.   JOURNAL OF PHYSICS-CONDENSED MATTER

Fully nonadiabatic properties of all H2 isotopomers

(2008) S. A. Alexander et al.   JOURNAL OF CHEMICAL PHYSICS

A survey of factors contributing to accurate theoretical predictions of atomization energies and molecular structures

(2008) David Feller et al.   JOURNAL OF CHEMICAL PHYSICS

Ab initio investigation of the electronic structure and bonding of BH, BH−, and HBBH molecules

(2008) Evangelos Miliordos et al.   JOURNAL OF CHEMICAL PHYSICS

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

Inclusion of explicit electron-proton correlation in the nuclear-electronic orbital approach using Gaussian-type geminal functions

(2008) Arindam Chakraborty et al.   JOURNAL OF CHEMICAL PHYSICS

Accuracy limits on the description of the lowestSexcitation in the Li atom using explicitly correlated Gaussian basis functions

(2008) Monika Stanke et al.   PHYSICAL REVIEW A

Multicomponent density-functional theory for electrons and nuclei

(2008) Thomas Kreibich et al.   PHYSICAL REVIEW A

Development of Electron-Proton Density Functionals for Multicomponent Density Functional Theory

(2008) Arindam Chakraborty et al.   PHYSICAL REVIEW LETTERS

Parallel Calculation of CCSD and CCSD(T) Analytic First and Second Derivatives

(2007) Michael E. Harding et al.   Journal of Chemical Theory and Computation