相关论文: Comparison of localization procedures for applicat…
Noncollinear magnetic states in clusters are studied by using the single-band Hubbard Hamiltonian. The unrestricted Hartree-Fock (UHF) approximation is considered without imposing any symmetry constraints neither to the size or orientation…
The ability to predict the existence and crystal type of ordered structures of materials from their components is a major challenge of current materials research. Empirical methods use experimental data to construct structure maps and make…
We study Crystal Structure Prediction, one of the major problems in computational chemistry. This is essentially a continuous optimization problem, where many different, simple and sophisticated, methods have been proposed and applied. The…
We have investigated structure and properties of small metal clusters using all-electron ab initio theoretical methods based on the Hartree-Fock approximation and density functional theory, perturbation theory and compared results of our…
In this article, we demonstrate a method for inducing reversible crystal-to-crystal transitions in binary mixtures of soft colloidal particles. Through a controlled decrease of salinity and increasingly dominating electrostatic…
The embedding of a given point set with non-crystallographic symmetry into higher-dimensional space is reviewed, with special emphasis on the Minkowski embedding known from number theory. This is a natural choice that does not require an a…
We report a molecular-dynamics simulation of a single-component system of particles interacting via a spherically symmetric potential that is found to form, upon cooling from a liquid state, a low-density porous crystalline phase. Its…
We present the first implementation and computation of electron spin resonance isotropic hyperfine coupling constants (HFCs) on quantum hardware. As illustrative test cases, we compute the HFCs for the hydroxyl radical (OH$^{\bullet}$),…
External non-uniform magnetic fields acting on molecules induce non-collinear spin-densities and spin-symmetry breaking. This necessitates a general two-component Pauli spinor representation. In this paper, we report the implementation of a…
Detection of crystal structures from particle positions of crystalline assemblies formed in computer simulations is an unsolved problem. The standard protocol, formulated in the reciprocal space, for structure determination from…
We present an efficient, linear-scaling implementation for building the (screened) Hartree-Fock exchange (HFX) matrix for periodic systems within the framework of numerical atomic orbital (NAO) basis functions. Our implementation is based…
Quantum computing has shown great potential in various quantum chemical applications such as drug discovery, material design, and catalyst optimization. Although significant progress has been made in quantum simulation of simple molecules,…
We present a new variational model for computing the electronic first-order density matrix of a crystalline material in presence of a local defect. A natural way to obtain variational discretizations of this model is to expand the…
Like single perovskites, halide double perovskites (HDP) have truly emerged as efficient optoelectronic materials since they display superior stability and are free of toxicity. However, challenges still exist due to either wide and…
Fractional-spin errors are inherent in all current approximate density functionals, including Hartree-Fock theory, and their origin has been related to strong static correlation effects. The conventional way to encode fractional-spin…
A practical electronic structure method in which a two-body functional is the fundamental variable is constructed. The basic formalism of our method is equivalent to Hartree-Fock density matrix functional theory [M. Levy in {\it Density…
Structured, periodic optical materials can be used to form photonic crystals capable of dispersing, routing, and trapping light. A similar phenomena in periodic elastic structures can be used to manipulate mechanical vibrations. Here we…
In this paper we show that 1-electron properties such as Compton profiles and structure factors of crystals can be asymptotically retrieved through cluster-based calculations, followed by an appropriate partition of the 1-electron reduced…
In a recent article (Canc\`es, Deleurence and Lewin, Commun. Math. Phys., 281 (2008), pp. 129-177), we have rigorously derived, by means of bulk limit arguments, a new variational model to describe the electronic ground state of insulating…
Many problems in physical chemistry involve systems that are coupled to an environment, such as a molecule interacting with an adjacent surface, possibly resulting in meta-stable molecular states where electron density is transferred to the…