Related papers: Crystal structure optimisation using an auxiliary …
Generative modeling of crystal structures is significantly challenged by the complexity of input data, which constrains the ability of these models to explore and discover novel crystals. This complexity often confines de novo design…
Fundamental theories and practical methods for large-scale electronic structure calculations are given, in which the computational cost is proportional to the system size. Accuracy controlling methods for microscopic freedoms are focused on…
A widely used strategy to reduce the computational cost in quantum-chemical calculations is to partition the system into an active subsystem, which is the focus of the computational efforts and an environment that is treated at a lower…
Understanding crystal growth over arbitrary curved surfaces with arbitrary boundaries is a formidable challenge, stemming from the complexity of formulating non-linear elasticity using geometric invariant quantities. Solutions are generally…
We present an efficient implementation of ab initio many-body quantum embedding and local correlation methods for infinite periodic systems through translational symmetry adapted interpolative separable density fitting, an approach which…
In this paper, we present a parallel numerical algorithm for solving the phase field crystal equation. In the algorithm, a semi-implicit finite difference scheme is derived based on the discrete variational derivative method. Theoretical…
Quantum simulation of molecular electronic structure is one of the most promising applications of quantum computing. However, achieving chemically accurate predictions for strongly correlated systems requires quantum phase estimation (QPE)…
Crystal Structure Prediction (CSP) of molecular crystals plays a central role in applications, such as pharmaceuticals and organic electronics. CSP is challenging and computationally expensive due to the need to explore a large search space…
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…
Organic molecular crystals are appealing for next-generation optoelectronic applications, most notably due to their multiexciton generation process that can increase the efficiency of photovoltaic devices. However, a general understanding…
Ceramic is a material frequently used in industry because of its favorable properties. Common approaches in shape optimization for ceramic structures aim to minimize the tensile stress acting on the component, as it is the main driver for…
We present a novel "linear combination of atomic orbitals"-type of approximation, enabling accurate electronic structure calculations for systems of up to 20 or more electronically coupled quantum dots. Using realistic single quantum dot…
The increased time- and length-scale of classical molecular dynamics simulations have led to raw data flows surpassing storage capacities, necessitating on-the-fly integration of structural analysis algorithms. As a result, algorithms must…
We generalize the shape optimization problem for the existence of stable equilibrium configurations of nematic and cholesteric liquid crystal drops surrounded by an isotropic solution to include a broader family of admissible domains with…
We present a novel algorithm which can overcome the drawbacks of the conventional linear scaling method with minimal computational overhead. This is achieved by introducing additional constraints, thus eliminating the redundancy of the…
We demonstrate that, rather than resorting to high-cost dynamic correlation methods, qualitative failures in excited-state potential energy surface predictions can often be remedied at no additional cost by ensuring that optimal molecular…
A free-energy functional for a crystal that contains both the symmetry conserved and symmetry broken parts of the direct pair correlation function is developed. The free-energy functional is used to investigate the crystallization of fluids…
Atom arrangement plays a critical role in determining material properties. It is, therefore, essential for materials science and engineering to identify and characterize distinct atom configurations. Currently, crystal structures can be…
A widely spread method of crystal preparation is to precipitate it from a supersaturated solution. In such a process, control of solution concentration is of paramount importance. Nucleation process, polymorph selection, and crystal habits…
A first-principles method is presented to calculate elastic constants up to the fourth order of crystals with the cubic and hexagonal symmetries. The method relies on the numerical differentiation of the second Piola-Kirchhoff stress tensor…