954 citations · 2.7k across the 30 of their papers we have counts for
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Interactions between Large Molecules: Puzzle for Reference Quantum-Mechanical Methods
Yasmine S. Al-Hamdani, Péter R. Nagy, Dennis Barton +3
Quantum-mechanical methods are widely used for understanding molecular interactions throughout biology, chemistry, and materials science. Quantum diffusion Monte Carlo (DMC) and co…
Fast and accurate quantum Monte Carlo for molecular crystals
Andrea Zen, Jan Gerit Brandenburg, Jiří Klimeš +3
Computer simulation plays a central role in modern day materials science. The utility of a given computational approach depends largely on the balance it provides between accuracy…
Evidence for Stable Square Ice from Quantum Monte Carlo
Ji Chen, Andrea Zen, Jan Gerit Brandenburg +2
Recent experiments on ice formed by water under nanoconfinement provide evidence for a two-dimensional (2D) `square ice' phase. However, the interpretation of the experiments has b…
Toward Accurate Adsorption Energetics on Clay Surfaces
Andrea Zen, Loïc M Roch, Stephen J Cox +4
Clay minerals are ubiquitous in nature, and the manner in which they interact with their surroundings has important industrial and environmental implications. Consequently, a molec…
Ice Formation on Kaolinite: Insights from Molecular Dynamics Simulations
Gabriele C. Sosso, Gareth A. Tribello, Andrea Zen +2
The formation of ice affects many aspects of our everyday life as well as technologies such as cryotherapy and cryopreservation. Foreign substances almost always aid water freezing…
Boosting the accuracy and speed of quantum Monte Carlo: size-consistency and time-step
Andrea Zen, Sandro Sorella, Michael J. Gillan +2
Diffusion Monte Carlo (DMC) simulations for fermions are becoming the standard to provide high quality reference data in systems that are too large to be investigated via quantum c…
Ab-initio molecular dynamics simulation of liquid water by Quantum Monte Carlo
Andrea Zen, Ye Luo, Guglielmo Mazzola +2
Although liquid water is ubiquitous in chemical reactions at roots of life and climate on the earth, the prediction of its properties by high-level ab initio molecular dynamics sim…
Static and dynamical correlation in diradical molecules by Quantum Monte Carlo using the Jastrow Antisymmetrized Geminal Power ansatz
Andrea Zen, Emanuele Coccia, Ye Luo +2
Diradical molecules are essential species involved in many organic and inorganic chemical reactions. The computational study of their electronic structure is often challenging, bec…
Properties of Reactive Oxygen Species by Quantum Monte Carlo
Andrea Zen, Bernhardt L. Trout, Leonardo Guidoni
The electronic properties of the oxygen molecule, in its singlet and triplet states, and of many small oxygen-containing radicals and anions have important roles in different field…
Molecular properties by Quantum Monte Carlo: an investigation on the role of the wave function ansatz and the basis set in the water molecule
Andrea Zen, Ye Luo, Sandro Sorella +1
Quantum Monte Carlo methods are accurate and promising many body techniques for electronic structure calculations which, in the last years, are encountering a growing interest than…