相关论文: A pure state decomposition approach of the mixed d…

We introduce natural atomic orbitals as the local projector to define the correlated subspace for DFT + DMFT (density functional theory plus dynamical mean-field theory) calculation. The natural atomic orbitals are found to be stably…

In this paper I propose a new model for representing the formation energies of multicomponent crystalline alloys as a function of atom types. In the cases when displacements of atoms from their equilibrium positions are not large, the…

Solving crystal structures from kinematical X-ray or electron diffraction patterns of single crystals requires many more diffracted beams to be recorded than there are atoms in the structure, since the phases of the structure factors can…

The previously derived vortex atomic form factor, which is directly related to a differential reaction cross section, is used to analyze the elastic scattering of twisted vortex photons with a hydrogenic atomic target. The vortex atomic…

We develop a method combining machine learning (ML) and density functional theory (DFT) to predict low-energy polymorphs by introducing physics-guided descriptors based on structural distortion modes. We systematically generate crystal…

We propose a novel representation of crystalline materials named orbital-field matrix (OFM) based on the distribution of valence shell electrons. We demonstrate that this new representation can be highly useful in mining material data. Our…

A modified phase field crystal model in which the free energy may be minimised by an order parameter profile having isolated bumps is investigated. The phase diagram is calculated in one and two dimensions and we locate the regions where…

Phase invariants are important pieces of information about the atomic structures of crystals. There are several mathematical methods in X-ray crystallography to estimate phase invariants. The multi-wave diffraction phenomenon offers a…

With the aim of future applications in quantum mechanical embedding in extended systems such as crystals, we suggest a simple and computationally efficient method which enables construction of a set of nonorthogonal highly localized…

The objective of this contribution is to compare two methods proposed recently in order to build efficient reduced-order models for geometrically nonlinear structures. The first method relies on the normal form theory that allows one to…

Determination of crystal structures of nanocrystalline or amorphous compounds is a great challenge in solid states chemistry and physics. Pair distribution function (PDF) analysis of X-Ray or neutron total scattering data has proven to be a…

Stochastic and mixed stochastic-deterministic density functional theory (DFT) are promising new approaches for the calculation of the equation-of-state and transport properties in materials under extreme conditions. In the intermediate warm…

This paper introduces a machine learning approach to take a nonlinear differential-equation model that exhibits qualitative agreement with a physical experiment over a range of parameter values and produce a hybrid model that also exhibits…

We discuss an active phase field crystal (PFC) model that describes a mixture of active and passive particles. First, a microscopic derivation from dynamical density functional theory (DDFT) is presented that includes a systematic treatment…

Point-form relativistic quantum mechanics is used to derive an expression for the electromagnetic form factor of a pseudoscalar meson for space-like momentum transfers. The elastic scattering of an electron by a confined quark-antiquark…

In pursuit of a colloidal analogue to quantum density functional theory (DFT) predictions of atomic crystal structures, we report a new, classical DFT that predicts the relative thermodynamic stability of colloidal crystals of hard, convex…

In solids, crystal field splitting refers to the lifting of atomic orbital degeneracy by the surrounding ions through the static electric field. Similarly, we show that the degenerated $d$ orbitals, which were derived in the harmonic…

The exact factorization approach has led to the development of new mixed quantum-classical methods for simulating coupled electron-ion dynamics. We compare their performance for dynamics when more than two electronic states are occupied at…

We present a model of non-ionizing scattering of electrons on atomic ensemble in matter, applicable in a wide electron energy range from ~eV up to relativistic ones. The approach based on the dynamic-structure factor formalism considers…

The implementation and reliability of a quadratic diffusion Monte Carlo method for the study of ground-state properties of atoms are discussed. We show in the simple yet non-trivial calculation of the binding energy of the Li atom that the…