Related papers: Composition-dependent interatomic potentials: A sy…
Body-centered cubic (bcc) Fe-Mn systems are known to exhibit a complex and atypical magnetic behaviour from both experiments and 0 K electronic-structure calculations, which is due to the half-filled 3d-band of Mn. We propose effective…
We numerically examine divergences of the total energy in metallic systems of approximate many-body theories using Hartree--Fock as a reference, including perturbative (M\oller-Plesset, MP), coupled cluster (CC) and configuration…
The modeling of solute chemistry at low-symmetry defects in materials is historically challenging, due to the computation cost required to evaluate thermodynamic properties from first principles. Here, we offer a hybrid multiscale approach…
We introduce machine-learned potentials for Ag-Pd to describe the energy of alloy configurations over a wide range of compositions. We compare two different approaches. Moment tensor potentials (MTP) are polynomial-like functions of…
We describe implementation and analysis of a first-principles theory, derived in an earlier work, for the leading terms in an expansion of a Gibbs free energy of a multi-component alloy in terms of order parameters that characterize…
Recently, we developed a method to construct polynomial interatomic potentials from ab-initio calculations in order to accurately describe laser excited solids [PRL 124, 085501 (2020)]. However, ab-initio methods, and therefore analytical…
The superposition of atomic potentials (SAP) approach has recently been shown to be a simple and efficient way to initialize electronic structure calculations [S. Lehtola, J. Chem. Theory Comput. 15, 1593 (2019)]. Here, we study the…
Radiation damage in structural materials is a major challenge for advanced nuclear energy systems, and niobium is of particular interest due to its high melting point, mechanical strength, and corrosion resistance. To better understand its…
Atomic effective one-electron potentials in a compact analytic form in terms of a few Gaussian charge distributions are developed, for Hydrogen through Nobelium, for starting molecular electronic structure calculations by a simple…
Accurate many-body treatments of condensed-phase systems are challenging because correlated solvers such as full configuration interaction (FCI) and the density matrix renormalization group (DMRG) scale exponentially with system size.…
The atomic cluster expansion (ACE) efficiently parameterizes complex energy surfaces of pure elements and alloys. Due to the local nature of the many-body basis, ACE is inherently local or semilocal for graph ACE. Here, we employ…
Atomistic simulations provide insights into structure-property relations on an atomic size and length scale, that are complementary to the macroscopic observables that can be obtained from experiments. Quantitative predictions, however, are…
A major goal in nanoscience and nanotechnology is the self-assembly of any desired complex structure with a system of particles interacting through simple potentials. To achieve this objective, intense experimental and theoretical efforts…
High-entropy alloys (HEAs) exhibit exceptional properties arising from a combination of thermodynamic, kinetic and structural factors and have found applications in numerous fields such as aerospace, energy, chemical industries, hydrogen…
Quantum embedding methods have recently developed significantly to model large molecular structures. This work proposes a novel wave function theory in density functional theory (WTF-in-DFT) embedding scheme based on pair-coupled cluster…
The development of differentiable invariant descriptors for accurate representations of atomic environments plays a central role in the success of interatomic potentials for chemistry and materials science. We introduce a method to generate…
This work constructs an advanced force field, the Completely Multipolar Model (CMM), to quantitatively reproduce each term of an energy decomposition analysis (EDA) for aqueous solvated alkali metal cations and halide anions and their ion…
Electromagnetic (EM) composites have stimulated tremendous fundamental and practical interests owing to their flexible electromagnetic properties and extensive potential engineering applications. Hence, it is necessary to systematically…
Molecular-dynamics simulation can give atomistic information on the processes occurring in nanoindentation experiments. In particular, the nucleation of dislocation loops, their growth, interaction and motion can be studied. We investigate…
In metallic nanoparticles, the cluster geometric structures control the particle's electronic band structure, polarizability, and catalytic properties. Analyzing the structural properties is a complex problem; the structure of an assembled…