Related papers: Composition-dependent interatomic potentials: A sy…
High entropy alloys (HEAs) have been increasingly attractive as promising next-generation materials due to their various excellent properties. It's necessary to essentially characterize the degree of chemical ordering and identify…
Calculations of elastic and mechanical characteristics of non-crystalline solids are challenging due to high computation cost of $ab$ $initio$ methods and low accuracy of empirical potentials. We propose a computational technique towards…
Most elemental metals under ambient conditions adopt simple structures such as BCC, FCC and HCP in specific groupings across the Periodic Table, and on compression, many of these elements undergo transitions to surprisingly complex…
Electrochemical processes play a crucial role in energy storage and conversion systems, yet their computational modeling remains a significant challenge. Accurately incorporating the effects of electric potential has been a central focus in…
Machine learning (ML) based interatomic potentials are emerging tools for materials simulations but require a trade-off between accuracy and speed. Here we show how one can use one ML potential model to train another: we use an existing,…
The equation of motion coupled cluster singles and doubles model (EOM-CCSD) is an accurate, black-box correlated electronic structure approach to investigate electronically excited states and electron attachment or detachment processes. It…
We derive a multiconfigurational time-dependent Hartree theory for systems with particle conversion. In such systems particles of one kind can convert to another kind and the total number of particles varies in time. The theory thus extends…
We present a force-biased Monte Carlo (FMC) method for structural modeling of transition metal clusters of Fe, Ni, and Cu with 5 to 60 atoms. By employing the Finnis-Sinclair potential for Fe and the Sutton-Chen potential for Ni and Cu, the…
We report our successful implementation of the full fledged relativistic equation of motion coupled cluster (EOMCC) method. This method is employed to compute the principal ionization potentials (IPs) of closed-shell rare gas atoms, He-like…
We introduce a computational method for global optimization of structure and ordering in atomic systems. The method relies on interpolation between chemical elements, which is incorporated in a machine learning structural fingerprint. The…
The behavior of hydrogen in iron and iron alloys is of interest in many fields of physics and materials science. To enable large-scale molecular dynamics simulations of systems with Fe-H interactions, we develop, based on density-functional…
We study property prediction for crystal materials. A crystal structure consists of a minimal unit cell that is repeated infinitely in 3D space. How to accurately represent such repetitive structures in machine learning models remains…
A cardinal obstacle to performing quantum-mechanical simulations of strongly-correlated matter is that, with the theoretical tools presently available, sufficiently-accurate computations are often too expensive to be ever feasible. Here we…
We present a systematical method for obtaining analytical long-range embedded-atom potentials based on the lattice-inversion method. The potentials converge faster (exponentially) than Sutton and Chen's power-law potentials (Philos. Mag.…
Compound-tunable embedding potential (CTEP) method is proposed. A fragment of some chemical compound, "main cluster" in the present paper, is limited by boundary anions such that the nearest environmental atoms are cations. The CTEP method…
High entropy alloys (HEAs) are multicomponent compounds whose high configurational entropy allows them to solidify into a single phase, with a simple crystal lattice structure. Some HEA's exhibit desirable properties, such as high specific…
We present a novel scheme for nuclear structure calculations based on realistic nucleon-nucleon potentials. The essential ingredient is the explicit treatment of the dominant interaction-induced correlations by means of the Unitary…
In this contribution we present calculations performed for interacting electron systems within a non-perturbative formulation of the cluster theory. Extrapolation of the model to describe the time dependence of the interacting systems is…
We apply a number of atomic decomposition schemes across the standard QM7 dataset -- a small model set of organic molecules at equilibrium geometry -- to inspect the possible emergence of trends among contributions to atomization energies…
Recently, it has been shown that the ground-state energy of a quantum many-body system can be written in terms of cumulants. In this paper we show that the energies of excited states can be expressed similarly. These representations are…