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Efficient computational methods that are capable of supporting experimental measures obtained at constant values of pH and redox potential are important tools as they serve to, among other things, provide additional atomic level information…
Transition metal dichalcogenides (TMDs) constitute an intriguing platform for studying charge-ordered states including conventional and generalized Wigner crystals as well as Mott insulating states. In this work, we combine a phonon mode…
In this work, we develop an atomistic, graph-based kinetic Monte Carlo (KMC) simulation routine to predict crystal morphology. Within this routine, we encode the state of the supercell in a binary occupation vector and the topology of the…
The development of machine-learning (ML) potentials offers significant accuracy improvements compared to molecular mechanics (MM) because of the inclusion of quantum-mechanical effects in molecular interactions. However, ML simulations are…
Improving coherence is a fundamental challenge in quantum simulation and sensing experiments with trapped ions. Here we discuss, experimentally demonstrate, and estimate the potential impacts of two different protocols that enhance, through…
The computationally expensive evaluation and storage of high-rank reduced density matrices (RDMs) has been the bottleneck in the calculation of dynamic correlation for multireference wave functions in large active spaces. We present a…
We present a multi-scale approach to efficiently embed an ab initio correlated chemical fragment described by its energy-weighted density matrices, and entangled with a wider mean-field many-electron system. This approach, first presented…
Computational atomic-scale methods continue to provide new information about geometry, energetics, and transition states for interstitial elements in crystalline lattices. This data can be used to determine the diffusivity of interstitials…
We incorporate the effect of lattice thermal vibrations into the Glauber theory description of particle- and nucleus-crystal Coulomb interactions at high-energy. The allowance for the lattice thermal vibrations is shown to produce strong…
Nematic polymeric networks are (heat and light) activable materials, which combine the features of rubber and nematic liquid crystals. When only the stretching energy of a thin sheet of nematic polymeric network is minimized, the intrinsic…
The Matrix Element Method (MEM) is a powerful method to extract information from measured events at collider experiments. Compared to multivariate techniques built on large sets of experimental data, the MEM does not rely on an…
Anharmonic inter-atomic potential x to power of n, n>1, has been used in molecular dynamics (MD) simulations of stress dynamics of FCC oriented crystal. The model of the chain of masses and springs is found as a convenient and accurate…
To understand the performance of popular density-functional theory (DFT) exchange-correlation (xc) functionals in simulations of liquid water, water monomers and dimers were extracted from a PBE simulation of liquid water and examined with…
Finding an optimal match between two different crystal structures underpins many important materials science problems, including describing solid-solid phase transitions, developing models for interface and grain boundary structures. In…
We present two efficient and intruder-free methods for treating dynamic correlation on top of general multi-configuration reference wave functions---including such as obtained by the density matrix renormalization group (DMRG) with large…
The 3D reference interaction site model (3D-RISM) of molecular solvation is a powerful tool for computing the equilibrium thermodynamics and density distributions of solvents, such as water and co-ions, around solute molecules. However,…
We present two alternative methods for optimizing minimum energy conical intersection (MECI) molecular geometries without knowledge of the derivative coupling (DC). These methods are based on the utilization of Lagrange multipliers: i) one…
The development and implementation of increasingly accurate methods for electronic structure calculations mean that, for many atomistic simulation problems, treating light nuclei as classical particles is now one of the most serious…
This paper presents simulations of the trajectories of high-energy ions through several bent crystal layers. At certain layer alignments volume reflection occurs from each layer and the resultant multiple volume reflection angle is…
The recently introduced nested sampling algorithm allows the direct and efficient calculation of the partition function of atomistic systems. We demonstrate its applicability to condensed phase systems with periodic boundary conditions by…