34 citations · 106 across the 14 of their papers we have counts for
14 papers
Ab initio High-Pressure Phase Diagrams of Al-Mg Alloys in the Low Solute Concentration Limit
Shambhu Bhandari Sharma, Shailesh Mehta, Dario Alfè
Binary alloy phase diagrams at high pressure are essential for understanding solidification and chemical partitioning in both engineered materials and planetary interiors, yet thei…
Towards viable H storage in Ca decorated low-dimensional materials with insights from reference quantum Monte Carlo
Yasmine S. Al-Hamdani, Dario Alfè, Andrea Zen
Hydrogen technology is set to be a key energy alternative for mitigating pollution and reducing CO emissions. However, the current storage mechanism of hydrogen molecules in ca…
Assessing the impact of nodal surface optimization in fixed-node diffusion Monte Carlo on non-covalent interactions
Kousuke Nakano, Benjamin X. Shi, Dario Alfè +1
Diffusion quantum Monte Carlo (DMC) and coupled cluster theory [CCSD(T)] are widely-employed benchmark methods for noncovalent interactions (NCIs). However, recent studies have rep…
Pentagonal PdTe2 Monolayer for Sustainable Solar-driven Hydrogen Production
Narender Kumar, Shambhu Bhandari, Dario Alfè +2
This investigation demonstrates that the pentagonal PdTe (penta-PdTe) monolayer is a highly tunable two-dimensional (2D) photocatalyst, characterized by a bandgap of 1.87~e…
Accurate and efficient machine learning interatomic potentials for finite temperature modeling of molecular crystals
Flaviano Della Pia, Benjamin X. Shi, Venkat Kapil +3
As with many parts of the natural sciences, machine learning interatomic potentials (MLIPs) are revolutionizing the modeling of molecular crystals. However, challenges remain for t…
Reproducibility of fixed-node diffusion Monte Carlo across diverse community codes: The case of water-methane dimer
Flaviano Della Pia, Benjamin X. Shi, Yasmine S. Al-Hamdani +30
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 mole…
A brief introduction to the diffusion Monte Carlo method and the fixed-node approximation
Alfonso Annarelli, Dario Alfè, Andrea Zen
Quantum Monte Carlo (QMC) methods represent a powerful family of computational techniques for tackling complex quantum many-body problems and performing calculations of stationary…
Systematic discrepancies between reference methods for non-covalent interactions within the S66 dataset
Benjamin X. Shi, Flaviano Della Pia, Yasmine S. Al-Hamdani +3
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 m…
Basis set incompleteness errors in fixed-node diffusion Monte Carlo calculations on non-covalent interactions
Kousuke Nakano, Benjamin X. Shi, Dario Alfè +1
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…
On the increase of the melting temperature of water confined in one-dimensional nano-cavities
Flaviano Della Pia, Andrea Zen, Venkat Kapil +3
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, ev…
Cooperative CO capture via oxalate formation on metal-decorated graphene
Inioluwa Christianah Popoola, Benjamin Xu Shi, Fabian Berger +5
CO capture using carbon-based materials, particularly graphene and graphene-like materials, is a promising strategy to deal with CO emissions. However, significant gaps rem…
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…