Andrea Zen
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View article: Reproducibility of fixed-node diffusion Monte Carlo across diverse community codes: The case of water–methane dimer
Reproducibility of fixed-node diffusion Monte Carlo across diverse community codes: The case of water–methane dimer Open
Fixed-node diffusion quantum Monte Carlo (FN-DMC) is a widely trusted many-body method for solving the Schrödinger equation, known for its reliable predictions of material and molecular properties. Furthermore, its excellent scalability wi…
View article: Interaction strength of carbon dioxide on graphene from periodic quantum diffusion Monte Carlo
Interaction strength of carbon dioxide on graphene from periodic quantum diffusion Monte Carlo Open
Despite the importance of graphene based carbon capture devices, an accurate estimate of the interaction strength of a carbon dioxide molecule with graphene from periodic calculations is lacking. In this work, we compute a fixed node quant…
View article: An accurate and efficient framework for modelling the surface chemistry of ionic materials
An accurate and efficient framework for modelling the surface chemistry of ionic materials Open
Quantum-mechanical simulations can offer atomic-level insights into chemical processes on surfaces that are crucial to advancing applications in heterogeneous catalysis, energy storage and greenhouse gas sequestration. Unfortunately, achie…
View article: Basis Set Incompleteness Errors in Fixed-Node Diffusion Monte Carlo Calculations on Noncovalent Interactions
Basis Set Incompleteness Errors in Fixed-Node Diffusion Monte Carlo Calculations on Noncovalent Interactions Open
Basis set incompleteness error (BSIE) is a common source of error in quantum chemistry calculations, but it has not been comprehensively studied in fixed-node Diffusion Monte Carlo (FN-DMC) calculations. FN-DMC, being a projection method, …
View article: Reproducibility of fixed-node diffusion Monte Carlo across diverse community codes: The case of water-methane dimer
Reproducibility of fixed-node diffusion Monte Carlo across diverse community codes: The case of water-methane dimer Open
Fixed-node diffusion quantum Monte Carlo (FN-DMC) is a widely-trusted many-body method for solving the Schrödinger equation, known for its reliable predictions of material and molecular properties. Furthermore, its excellent scalability wi…
View article: Cooperative <mml:math xmlns:mml="http://www.w3.org/1998/Math/MathML"><mml:msub><mml:mi>CO</mml:mi><mml:mn>2</mml:mn></mml:msub></mml:math> capture via oxalate formation on metal-decorated graphene
Cooperative capture via oxalate formation on metal-decorated graphene Open
CO2 capture using carbon-based materials, particularly graphene and graphene-like materials, is a promising strategy to deal with CO2 emissions. However, significant gaps remain in our understanding of the molecular-level interaction betwe…
View article: Accurate and efficient machine learning interatomic potentials for finite temperature modelling of molecular crystals
Accurate and efficient machine learning interatomic potentials for finite temperature modelling of molecular crystals Open
We fine-tune machine learning interatomic potentials to accurately model molecular crystals at finite temperature with the inclusion of nuclear quantum effects.
View article: A brief introduction to the diffusion Monte Carlo method and the fixed-node approximation
A brief introduction to the diffusion Monte Carlo method and the fixed-node approximation Open
Quantum Monte Carlo (QMC) methods represent a powerful family of computational techniques for tackling complex quantum many-body problems and performing calculations of stationary state properties. QMC is among the most accurate and powerf…
View article: Systematic discrepancies between reference methods for non-covalent interactions within the S66 dataset
Systematic discrepancies between reference methods for non-covalent interactions within the S66 dataset Open
The accurate treatment of non-covalent interactions is necessary to model a wide range of applications, from molecular crystals to surface catalysts to aqueous solutions and many more. Quantum diffusion Monte Carlo (DMC) and coupled cluste…
View article: On the increase of the melting temperature of water confined in one-dimensional nano-cavities
On the increase of the melting temperature of water confined in one-dimensional nano-cavities Open
Water confined in nanoscale cavities plays a crucial role in everyday phenomena in geology and biology, as well as technological applications at the water–energy nexus. However, even understanding the basic properties of nano-confined wate…
View article: A brief introduction to the diffusion Monte Carlo method and the fixed-node approximation
A brief introduction to the diffusion Monte Carlo method and the fixed-node approximation Open
Quantum Monte Carlo (QMC) methods represent a powerful family of computational techniques for tackling complex quantum many-body problems and performing calculations of stationary state properties. QMC is among the most accurate and powerf…
View article: Basis set incompleteness errors in fixed-node diffusion Monte Carlo calculations on non-covalent interactions
Basis set incompleteness errors in fixed-node diffusion Monte Carlo calculations on non-covalent interactions Open
Basis set incompleteness error (BSIE) is a common source of error in quantum chemistry (QC) calculations, but it has not been comprehensively studied in fixed-node Diffusion Monte Carlo (FN-DMC) calculations. FN-DMC, being a projection met…
View article: How Accurate Are Simulations and Experiments for the Lattice Energies of Molecular Crystals?
How Accurate Are Simulations and Experiments for the Lattice Energies of Molecular Crystals? Open
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 model accurately with computational approaches because of a …
View article: Local probing of the nanoscale hydration landscape of kaolinite basal facets in the presence of ions
Local probing of the nanoscale hydration landscape of kaolinite basal facets in the presence of ions Open
The interface between aqueous solutions and the facets of kaolinite plays an important role in a wide range of technological applications including tribology, paper production, oil recovery, waste water treatment and medical devices. This …
View article: On the increase of the melting temperature of water confined in one-dimensional nano-cavities
On the increase of the melting temperature of water confined in one-dimensional nano-cavities Open
Water confined in nanoscale cavities plays a crucial role in everyday phenomena in geology and biology, as well as technological applications at the water-energy nexus. However, even understanding the basic properties of nano-confined wate…
View article: Cooperative CO$_2$ capture via oxalate formation on metal-decorated graphene
Cooperative CO$_2$ capture via oxalate formation on metal-decorated graphene Open
CO$_2$ capture using carbon-based materials, particularly graphene and graphene-like materials, is a promising strategy to deal with CO$_2$ emissions. However, significant gaps remain in our understanding of the molecular-level interaction…
View article: Beyond Single-Reference Fixed-Node Approximation in <i>Ab Initio</i> Diffusion Monte Carlo Using Antisymmetrized Geminal Power Applied to Systems with Hundreds of Electrons
Beyond Single-Reference Fixed-Node Approximation in <i>Ab Initio</i> Diffusion Monte Carlo Using Antisymmetrized Geminal Power Applied to Systems with Hundreds of Electrons Open
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 to be carried out while imposing antisymmetric constraints,…
View article: How accurate are simulations and experiments for the lattice energies of molecular crystals?
How accurate are simulations and experiments for the lattice energies of molecular crystals? Open
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 model accurately with computational approaches because of a …
View article: Unraveling H2 chemisorption and physisorption on metal decorated graphene using quantum Monte Carlo
Unraveling H2 chemisorption and physisorption on metal decorated graphene using quantum Monte Carlo Open
Molecular hydrogen has the potential to significantly reduce the use of carbon dioxide emitting energy processes. However, hydrogen gas storage is a major bottleneck for its large-scale use as current storage methods are energy intensive. …
View article: Many-Body Methods for Surface Chemistry Come of Age: Achieving Consensus with Experiments
Many-Body Methods for Surface Chemistry Come of Age: Achieving Consensus with Experiments Open
The adsorption energy of a molecule onto the surface of a material underpins a wide array of applications, spanning heterogeneous catalysis, gas storage, and many more. It is the key quantity where experimental measurements and theoretical…
View article: Mesoscale Simulations Reveal How Salt Influences Clay Particles Agglomeration in Aqueous Dispersions
Mesoscale Simulations Reveal How Salt Influences Clay Particles Agglomeration in Aqueous Dispersions Open
The aggregation of clay particles is an everyday phenomenon of scientific and industrial relevance. However, it is a complex multiscale process that depends delicately on the nature of the particle-particle and particle-solvent interaction…
View article: A coming of age for many-body methods: Achieving consensus with experiments for CO on MgO
A coming of age for many-body methods: Achieving consensus with experiments for CO on MgO Open
The adsorption energy of a molecule onto the surface of a material underpins a wide array of applications, spanning heterogeneous catalysis, gas storage and many more. It is the key quantity where experimental measurements and theoretical …
View article: A coming of age for many-body methods: Achieving consensus with experiments for CO on MgO
A coming of age for many-body methods: Achieving consensus with experiments for CO on MgO Open
The adsorption energy of a molecule onto the surface of a material underpins a wide array of applications, spanning heterogeneous catalysis, gas storage and many more. It is the key quantity where experimental measurements and theoretical …
View article: Unravelling H$_2$ chemisorption and physisorption on metal decorated graphene using quantum Monte Carlo
Unravelling H$_2$ chemisorption and physisorption on metal decorated graphene using quantum Monte Carlo Open
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, hydrogen gas storage is a major bottleneck for its large-scale us…
View article: Mechanisms of adsorbing hydrogen gas on metal decorated graphene
Mechanisms of adsorbing hydrogen gas on metal decorated graphene Open
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 the current standard of pressurized cylinders. An alternat…
View article: QUADRatlas: the RNA G-quadruplex and RG4-binding proteins database
QUADRatlas: the RNA G-quadruplex and RG4-binding proteins database Open
RNA G-quadruplexes (RG4s) are non-canonical, disease-associated post-transcriptional regulators of gene expression whose functions are driven by RNA-binding proteins (RBPs). Being able to explore transcriptome-wide RG4 formation and intera…
View article: Mechanisms of adsorbing hydrogen gas on metal decorated graphene
Mechanisms of adsorbing hydrogen gas on metal decorated graphene Open
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 the current standard of pressurized cylinders. An alternat…