We present an improved formalism for quantum Monte Carlo calculations of energy
derivatives and properties (eg, the interatomic forces), with a multideterminant Jastrow …

TurboRVB is a computational package for ab initio Quantum Monte Carlo (QMC) simulations
of both molecular and bulk electronic systems. The code implements two types of well …

We present an efficient energy-based method for structural optimization with stochastic
electronic structure theories, such as diffusion quantum Monte Carlo (DMC). This method is …

Photoinitiated phenomena play a crucial role in many living organisms. Plants, algae, and
bacteria absorb sunlight to perform photosynthesis, and convert water and carbon dioxide …

The charge density wave instability in one-dimensional semimetals is usually explained
through a Peierls-like mechanism, where the coupling of electrons and phonons induces a …

Detailed density functional theory (DFT) calculations on the structure and harmonic
frequencies of model all-trans and all-cis polyenes were undertaken. For the first time, we …

Due to the crucial role played by electron correlation, the accurate determination of ground
state geometries of π-conjugated molecules is still a challenge for many quantum chemistry …

Disjoint non-Kekulé molecules are diradicals that present two independent radical centers
and can violate Hund's rule, according to which the ground state should have triplet spin …

In this communication we use the density functional theory-based multi-reference
configuration interaction (DFT/MRCI) and the second-order algebraic diagrammatic …

The state-specific multireference perturbation theory (SSMRPT) with an improved virtual
orbital complete active space configuration interaction (IVO-CASCI) reference function …