Quantum Monte Carlo methods have recently made it possible to calculate the electronic
structure of relatively large molecular systems with very high accuracy. These large systems …

In diffusion Monte Carlo (DMC) methods, the nodes (or zeroes) of the trial wave function
dictate the magnitude of the fixed-node (FN) error. In standard DMC implementations, the …

We carry out calculations of selected transition metal–oxygen molecules within density
functional theory, post-Hartree–Fock, and quantum Monte Carlo (QMC) methods. Transition …

Nanosized refractory titanium, zirconium, and hafnium carbides were manufactured from
highly dispersed metal dioxide-carbon starting mixtures at moderate temperatures of 1200° …

We present accurate nonrelativistic ground-state energies of the transition metal atoms of
the 3d series calculated with Fixed-Node Diffusion Monte Carlo (FN-DMC). Selected multi …

In most ab initio electron structure methods, the electronic wave function is constructed from
determinants of orbitals, whereas in the diffusion quantum Monte Carlo method (DQMC) it is …

The interaction between transition metals and organic molecules is the basis for many
catalytic processes useful to organic chemistry and to the chemical industry. 1 A large …

We have developed “soft” ab initio Hartree–Fock pseudopotentials for Be–Ne and Al–Ar that
avoid singularities at the electron-nuclear cusp. The absence of these singularities is a …

A spectroscopic investigation of jet-cooled diatomic NiC has revealed a complex pattern of
vibronic levels in the wave number range from 21 700 to 27 000 cm 1. Of the more than 50 …

Computational chemistry, including electronic structure modeling, is a fast and accurate tool
for treating large chemically meaningful systems. Unique among current quantum chemistry …