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List of works by Andrea Zen

A new scheme for fixed node diffusion quantum Monte Carlo with pseudopotentials: Improving reproducibility and reducing the trial-wave-function bias

scientific article published on 01 October 2019

Ab initio molecular dynamics simulation of liquid water by quantum Monte Carlo ⬇️

scientific article published on 01 April 2015

Ab initio molecular dynamics with noisy forces: validating the quantum Monte Carlo approach with benchmark calculations of molecular vibrational properties

scientific article published on 01 November 2014

Boosting the accuracy and speed of quantum Monte Carlo: Size consistency and time step ⬇️

scholarly article in Physical Review B, vol. 93 no. 24, June 2016

Communication: Truncated non-bonded potentials can yield unphysical behavior in molecular dynamics simulations of interfaces.

scientific article

Correspondences between low-energy modes in enzymes: dynamics-based alignment of enzymatic functional families

scientific article published on 27 March 2008

Crystal Nucleation in Liquids: Open Questions and Future Challenges in Molecular Dynamics Simulations ⬇️

scientific article

Fast and accurate quantum Monte Carlo for molecular crystals.

scientific article published on 5 February 2018

Finite-temperature electronic simulations without the Born-Oppenheimer constraint ⬇️

scientific article published on 01 October 2012

Ice formation on kaolinite: Insights from molecular dynamics simulations ⬇️

scientific article published in December 2016

Interaction between water and carbon nanostructures: How good are current density functional approximations?

scientific article published on 01 October 2019

Long-Range Ionic and Short-Range Hydration Effects Govern Strongly Anisotropic Clay Nanoparticle Interactions

scientific article published on 03 May 2022

Materials and Molecular Modeling at the Exascale

scientific article published on 07 January 2022

Molecular Properties by Quantum Monte Carlo: An Investigation on the Role of the Wave Function Ansatz and the Basis Set in the Water Molecule

scientific article published on October 2013

Optimized Structure and Vibrational Properties by Error Affected Potential Energy Surfaces

scientific article published on November 2012

Percolation transition in a dynamically clustered network

scientific article published on 20 August 2007

Physisorption of Water on Graphene: Subchemical Accuracy from Many-Body Electronic Structure Methods

scientific article published on 10 January 2019

Properties of reactive oxygen species by quantum Monte Carlo ⬇️

scientific article published in July 2014

Properties of the water to boron nitride interaction: From zero to two dimensions with benchmark accuracy

scientific article published in July 2017

Quantum Monte Carlo Treatment of the Charge Transfer and Diradical Electronic Character in a Retinal Chromophore Minimal Model

scientific article

Static and Dynamical Correlation in Diradical Molecules by Quantum Monte Carlo Using the Jastrow Antisymmetrized Geminal Power Ansatz ⬇️

scientific article published on 27 February 2014

The first-principles phase diagram of monolayer nanoconfined water

scientific article published in 2022

Toward Accurate Adsorption Energetics on Clay Surfaces ⬇️

scientific article published on 31 October 2016

TurboRVB: A many-body toolkit for ab initio electronic simulations by quantum Monte Carlo

scientific article published on 01 May 2020

Using dynamics-based comparisons to predict nucleic acid binding sites in proteins: an application to OB-fold domains

scientific article

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