Related papers: Multimer Embedding for Molecular Crystals Utilizin…
We report a characterization of the relative stability and structural behavior of various micellar crystals of an athermal model of AB-diblock copolymers in solution. We adopt a previously devel- oped coarse-graining representation of the…
We present a new lattice Monte Carlo approach developed for studying large numbers of strongly interacting nonrelativistic fermions, and apply it to a dilute gas of unitary fermions confined to a harmonic trap. Our lattice action is highly…
We use thermodynamic perturbation theory to calculate the free energies and resulting phase diagrams of binary systems of spherical colloidal particles and interacting polymer coils in good solvent within an effective one-component…
We report a device fabrication strategy of making multi-terminal electrical contacts on small (< 1 mm) bulk quantum materials using lithography-based techniques for electrical transport studies. The crystals are embedded in a polymeric…
We extend density matrix embedding theory to periodic systems, resulting in an electronic band structure method for solid-state materials. The electron correlation can be captured by means of a local impurity model using various choices of…
Mixtures of linear dynamical systems (MoLDS) provide a path to model time-series data that exhibit diverse temporal dynamics across trajectories. However, its application remains challenging in complex and noisy settings, limiting its…
A computational strategy for the evaluation of the crystal lattice constants and cohesive energy of the weakly bound molecular solids is proposed. The strategy is based on the high level ab initio coupled-cluster determination of the…
We propose an efficient and general strategy of metadynamics (MetaD) for investigating interstitial diffusion in a crystal by exploiting crystallographic symmetry. Assuming complete ignorance of the diffusion phenomenon of interest, the…
The interaction energies between the different types of bases of a single strand of DNA molecule have been calculated. Using these original values of energies the harmonic behavior of a number of base patterns of DNA has been studied. In…
Coherent bremsstrahlung of high energy electrons moving in a three-dimensional imperfect periodic lattice consisting of a complicated system of atoms is considered. On the basis of the normalized probability density function of the…
Symmetric tensor operations arise in a wide variety of computations. However, the benefits of exploiting symmetry in order to reduce storage and computation is in conflict with a desire to simplify memory access patterns. In this paper, we…
We aimed to use finite element method to simulate the unique behaviors of liquid crystal elastomer, such as semi-soft elasticity, stripe domain instabilities etc. We started from an energy functional with the 2D Bladon-Warner-Terentjev…
Polymers with both soluble and insoluble blocks typically self-assemble into micelles, aggregates of a finite number of polymers where the soluble blocks shield the insoluble ones from contact with the solvent. Upon increasing…
The potential of mean force (PMF) between two nano crystals (NCs) represents an effective interaction potential that can be used to study the assembly of NCs to various superstructures. For a given temperature, the effective interaction is…
The direct calculation of the elastic and piezoelectric tensors of solids can be accomplished by treating homogeneous strain within the framework of density-functional perturbation theory. By formulating the energy functional in reduced…
With the path integral approach, the thermal average in a multi-electronic-state quantum systems can be approximated by the ring polymer representation on an extended configuration space, where the additional degrees of freedom are…
The relative energies of different phases or polymorphs of molecular solids can be small, less than a kiloJoule/mol. Reliable description of such energy differences requires high quality treatment of electron correlations, typically beyond…
The smooth particle mesh Ewald (SPME) method is the standard method for computing the electrostatic interactions in the molecular simulations. In this work, the multiple staggered mesh Ewald (MSME) method is proposed to boost the accuracy…
The structures and electronic states in all polymorphs of poly(vinylidene fluoride) (PVDF) were calculated in various levels using the CRYSTAL software. The calculated lattice constants with PBE0/cc-pVTZ agreed well with experimental…
We describe an efficient quantum embedding framework for realistic ab initio density matrix embedding (DMET) calculations in solids. We discuss in detail the choice of orbitals and mapping to a lattice, treatment of the virtual space and…