Related papers: Multimer Embedding for Molecular Crystals Utilizin…
In this paper we present a method to accurately compute the energy of the magnetostatic interaction between linearly (or uniformly, as a special case) magnetized polyhedrons. The method has applications in finite element micromagnetics, or…
We propose the powerful integration of the Hybrid Monte Carlo (hybridMC) algorithm and Well-Tempered Metadynamics. This new algorithm, hybridMC-MetaD, enhances the flexibility and applicability of metadynamics by allowing for the…
Mixtures of bare atomic nuclei on a nearly uniform degenerate electron background are a realistic model of matter in the interior of white dwarfs. Despite tremendous progress in understanding their phase diagrams achieved mainly via…
We present a novel hybrid quantum/classical (QM/MM) approach to the calculation of charged excitations in molecular solids based on the many-body Green's function $GW$ formalism. Molecules described at the $GW$ level are embedded into the…
Motivated by applications to crystalline materials, we generalize the merge tree and the related barcode of a filtered complex to the periodic setting in Euclidean space. They are invariant under isometries, changing bases, and indeed…
This paper investigates the potentials of using a hybrid memristor CMOS technology, called MeMOS, for the realisation of ternary adders. Ternary adders exploit the qualitative advantage of multi-value storage capability of memristors…
Embedding techniques have become essential components of large databases in the deep learning era. By encoding discrete entities, such as words, items, or graph nodes, into continuous vector spaces, embeddings facilitate more efficient…
Equilibrating proteins and other biomacromolecules is cardinal for molecular dynamics simulation of such biological systems in which they perform free dynamics without any externally-applied mechanical constraint, until thermodynamic…
Metric embedding has become a common technique in the design of algorithms. Its applicability is often dependent on how high the embedding's distortion is. For example, embedding finite metric space into trees may require linear distortion…
The widely used double-bridging hybrid (DBH) method for equilibrating simulated entangled polymer melts [R. Auhl et al., J. Chem. Phys. v. 119, p. 12718, 2003] loses its effectiveness as chain stiffness increases into the semiflexible…
Projected entangled-pair states (PEPS) have become a powerful tool for studying quantum many-body systems in the condensed matter and quantum materials context, particularly with advances in variational energy optimization methods. A key…
We consider a system of trimers and monomers on the triangular lattice, which describes the adsorption problem on (111) $1 \times 1$ surface of diamond structure. We give a mapping to a 3-state vertex model on the square lattice. We treat…
This research paper comprehensively explores the effects of molecular weight and chain architecture on the interfacial and thermodynamic properties of cyclic and linear polymer blends. Utilizing the Kremer-Grest bead-spring model, the study…
Achieving kJ/mol accuracy in the cohesive energy of molecular crystals, as necessary for crystal structure prediction and the resolution of polymorphism, is an ongoing challenge in computational materials science. Here, we evaluate the…
We present n-1 different embeddings of string polytopes of type A. We characterize their compatibility with the crystal structure on the string polytopes, and formulate a conjecture describing how to obtain n-1 different atomic…
Predictions of relative stabilities of (competing) molecular crystals are of great technological relevance, most notably for the pharmaceutical industry. However, they present a long-standing challenge for modeling, as often minuscule free…
We calculate the universal spectrum of trimer and tetramer states in heteronuclear mixtures of ultracold atoms with different masses in the vicinity of the heavy-light dimer threshold. To extract the energies, we solve the three- and…
The lithium manganese oxide spinel Li$_x$Mn$_2$O$_4$, with $0\leq x\leq 2$, is an important example for cathode materials in lithium ion batteries. However, an accurate description of Li$_x$Mn$_2$O$_4$ by first-principles methods like…
Understanding the dynamical evolution of large-scale moir\'e systems is crucial for connecting theoretical predictions with experimental observations. Here we develop a machine-learning-based workflow, integrating DeePMD and DeepH…
Multiple scattering theory is applied to low-energy electron collisions with a complex target formed of two molecular scatterers. The total T-matrix is expressed in terms of the T-matrix for each isolated molecule. We apply the approach to…