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Phase equilibrium of liquid water and hexagonal ice from enhanced sampling mo...
We study the phase equilibrium between liquid water and ice Ih modeled by the TIP4P/Ice interatomic potential using enhanced sampling molecular dynamics simulations. Our... -
Iterative unbiasing of quasi-equilibrium sampling
This repository contains the PLUMED-2 input files required to generate the data used in the ITRE publications. ITRE is a method to reweight Molecular Dynamics trajectory biased... -
Radial spin texture of the Weyl fermions in chiral tellurium
Trigonal tellurium, a small-gap semiconductor with pronounced magneto-electric and magneto-optical responses, is among the simplest realizations of a chiral crystal. We have... -
Ab initio electron-phonon interactions in correlated electron systems
Electron-phonon (e-ph) interactions are pervasive in condensed matter, governing phenomena such as transport, superconductivity, charge-density waves, polarons, and... -
Invariance principles in the theory and computation of transport coefficients
In this work we elaborate on recently discovered invariance principles, according to which transport coefficients are, to a large extent, independent of the microscopic... -
Influence of an external electric field on the potential energy surface of al...
We present a fully ab-initio, unbiased structure search of the configurational space of decorated C60 fullerenes in the presence of an electric field. We observed that the... -
Divalent Path to Enhance p-Type Conductivity in a SnO Transparent Semiconductor
The role of the divalent nature of tin is explored in tin monoxide, revealing a novel path for enhancing p-type conductivity. The consequences of oxygen off-stoichiometry... -
The importance of nuclear quantum effects for NMR crystallography
The resolving power of solid-state nuclear magnetic resonance (NMR) crystallography depends heavily on the accuracy of the computational prediction of NMR chemical shieldings of... -
Light-induced renormalization of the Dirac quasiparticles in the nodal-line s...
In nodal-line semimetals, linearly dispersing states form Dirac loops in the reciprocal space with a high degree of electron-hole symmetry and a reduced density of states near... -
Collective all‐carbon magnetism in triangulene dimers
This record contain data to support the result we published in the work "Collective All‐Carbon Magnetism in Triangulene Dimers". Triangular zigzag nanographenes, such as... -
Thermodynamics and dielectric response of BaTiO₃ by data-driven modeling
Modeling ferroelectric materials from first principles is one of the successes of density-functional theory, and the driver of much development effort, requiring an accurate... -
Importance of intersite Hubbard interactions in β-MnO2: A first-principles DF...
We present a first-principles investigation of the structural, electronic, and magnetic properties of pyrolusite (β-MnO2) using conventional and extended Hubbard-corrected... -
Tight-Binding Electronic Transport Application (TBETA) for graphene nanoribbo...
TBETA provides a simple graphical interface for building structures of two-terminal junctions of graphene nanoribbons (GNRs) at angles 60°, 120° and 180°. The electronic... -
A unified Green's function approach for spectral and thermodynamic properties...
Dynamical potentials appear in many advanced electronic-structure methods, including self-energies from many-body perturbation theory, dynamical mean-field theory,... -
Koopmans-Compliant Functionals and Potentials and Their Application to the GW...
Koopmans-compliant (KC) functionals have been shown to provide accurate spectral properties through a generalized condition of piecewise linearity of the total energy as a... -
Multicellularity of delicate topological insulators
Being Wannierizable is not the end of the story for topological insulators. We introduce a family of topological insulators that would be considered trivial in the paradigm set... -
Gas transport across carbon nitride nanopores: a comparison of van der Waals ...
C2N is an ordered two-dimensional carbon nitride with a high density (1.7 × 10^14 cm−2) of 3.1 Å-sized nanopores, making it promising for high-flux gas sieving for... -
Randomly-displaced methane configurations
Most of the datasets to benchmark machine-learning models contain minimum-energy structures, or small fluctuations around stable geometries, and focus on the diversity of... -
On the effects of the degrees of freedom on calculating diffusion properties ...
If one carries out a molecular simulation of N particles using periodic boundary conditions, linear momentum is conserved and hence the number of degrees of freedom is set to... -
Profiling novel high-conductivity 2D semiconductors
When complex mechanisms are involved, pinpointing high-performance materials within large databases is a major challenge in materials discovery. We focus here on phonon-limited...