954 citations · 2.7k across the 30 of their papers we have counts for
30 papers
How accurate are simulations and experiments for the lattice energies of molecular crystals?
Flaviano Della Pia, Andrea Zen, Dario Alfè +1
Molecular crystals play a central role in a wide range of scientific fields, including pharmaceuticals and organic semiconductor devices. However, they are challenging systems to m…
Beyond single-reference fixed-node approximation in ab initio Diffusion Monte Carlo using antisymmetrized geminal power applied to systems with hundreds of electrons
Kousuke Nakano, Sandro Sorella, Dario Alfè +1
Diffusion Monte Carlo (DMC) is an exact technique to project out the ground state (GS) of a Hamiltonian. Since the GS is always bosonic, in fermionic systems the projection needs t…
Unravelling H chemisorption and physisorption on metal decorated graphene using quantum Monte Carlo
Yasmine S. Al-Hamdani, Andrea Zen, Dario Alfé
Molecular hydrogen is at the core of hydrogen energy applications and has the potential to significantly reduce the use of carbon dioxide emitting energy processes. However, hydrog…
Mechanisms of adsorbing hydrogen gas on metal decorated graphene
Yasmine S. Al-Hamdani, Andrea Zen, Angelos Michaelides +1
Hydrogen is a key player in global strategies to reduce greenhouse gas emissions. In order to make hydrogen a widely-used fuel, we require more efficient methods of storing it than…
DMC-ICE13: ambient and high pressure polymorphs of ice from Diffusion Monte Carlo and Density Functional Theory
Flaviano Della Pia, Andrea Zen, Dario Alfè +1
Ice is one of the most important and interesting molecular crystals exhibiting a rich and evolving phase diagram. Recent discoveries mean that there are now twenty distinct polymor…
General embedded cluster protocol for accurate modeling of oxygen vacancies in metal-oxides
Benjamin Xu Shi, Venkat Kapil, Andrea Zen +3
The O vacancy (Ov) formation energy, , is an important property of a metal-oxide, governing its performance in applications such as fuel cells or heterogeneous catal…
Long range ionic and short range hydration effects govern strongly anisotropic clay nanoparticle interactions
Andrea Zen, Tai Bui, Tran Thi Bao Le +6
The aggregation of clay particles in aqueous solution is a ubiquitous everyday process of broad environmental and technological importance. However, it is poorly understood at the…
The first-principles phase diagram of monolayer nanoconfined water
Venkat Kapil, Christoph Schran, Andrea Zen +3
Water in nanoscale cavities is ubiquitous and of central importance to everyday phenomena in geology and biology. However, the properties of nanoscale water can be remarkably diffe…
Defect-Dependent Corrugation in Graphene
Fabian L. Thiemann, Patrick Rowe, Andrea Zen +2
Graphene's intrinsically corrugated and wrinkled topology fundamentally influences its electronic, mechanical, and chemical properties. Experimental techniques allow the manipulati…
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…
Hydration of NH in Water: Bifurcated Hydrogen Bonding Structures and Fast Rotational Dynamics
Jianqing Guo, Liying Zhou, Andrea Zen +5
Understanding the hydration and diffusion of ions in water at the molecular level is a topic of widespread importance. The ammonium ion (NH) is an exemplar system that has re…
TurboRVB: a many-body toolkit for {\it ab initio} electronic simulations by quantum Monte Carlo
Kousuke Nakano, Claudio Attaccalite, Matteo Barborini +9
TurboRVB is a computational package for {\it ab initio} Quantum Monte Carlo (QMC) simulations of both molecular and bulk electronic systems. The code implements two types of well e…
Interaction between water and carbon nanostructures: How good are current density functional approximations?
Jan Gerit Brandenburg, Andrea Zen, Dario Alfè +1
Due to their current and future technological applications, including realisation of water filters and desalination membranes, water adsorption on graphitic sp-bonded carbon…
A new scheme for fixed node diffusion quantum Monte Carlo with pseudopotentials: improving reproducibility and reducing the trial-wave-function bias
Andrea Zen, Jan Gerit Brandenburg, Angelos Michaelides +1
Fixed node diffusion quantum Monte Carlo (FN-DMC) is an increasingly used computational approach for investigating the electronic structure of molecules, solids, and surfaces with…
On the physisorption of water on graphene: Sub-chemical accuracy from many-body electronic structure methods
Jan Gerit Brandenburg, Andrea Zen, Martin Fitzner +6
Molecular adsorption on surfaces plays a central role in catalysis, corrosion, desalination, and many other processes of relevance to industry and the natural world. Few adsorption…
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…
Communication: Truncated non-bonded potentials can yield unphysical behavior in molecular dynamics simulations of interfaces
Martin Fitzner, Laurent Joly, Ming Ma +3
Non-bonded potentials are included in most force fields and therefore widely used in classical molecular dynamics simulations of materials and interfacial phenomena. It is commonpl…
Properties of the water to boron nitride interaction: from zero to two dimensions with benchmark accuracy
Yasmine S. Al-Hamdani, Mariana Rossi, Dario Alfè +8
Molecular adsorption on surfaces plays an important part in catalysis, corrosion, desalination, and various other processes that are relevant to industry and in nature. As a comple…
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…
Crystal Nucleation in Liquids: Open Questions and Future Challenges in Molecular Dynamics Simulations
Gabriele C. Sosso, Ji Chen, Stephen J. Cox +4
The nucleation of crystals in liquids is one of nature's most ubiquitous phenomena, playing an important role in areas such as climate change and the production of drugs. As the ea…
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…