相关论文: Rapid yet accurate first principle based predictio…
We have conducted two quantitative tests of predictions based on the Halperin-Lubensky-Ma (HLM) theory of fluctuation-induced first-order phase transitions. First, we explore the effect of an external magnetic field on the nematic-smectic-A…
We have studied the structure and properties of potassium clusters containing even number of atoms ranging from 2 to 20 at the ab initio level. The geometry optimization calculations are performed using all-electron density functional…
Machine Learning (ML) plays an increasingly important role in the discovery and design of new materials. In this paper, we demonstrate the potential of ML for materials research using hard-magnetic phases as an illustrative case. We build…
The influence of the salts KCl, NaCl, and NaI at molar concentrations on the {\alpha}-helical folding kinetics of the alanine-based oligopeptide Ace-AEAAAKEAAAKA-Nme is investigated by means of (explicit-water) molecular dynamics…
The thermodynamic mixing properties of alkali feldspar solid solutions between the Na and K end members were computed through atomistic simulations using a neural network potential. We performed combined molecular dynamics and Monte Carlo…
Accurate predictions of the hydration free energy for anions typically have been more challenging than for cations. Hydrogen bond donation to the anion in hydrated clusters such as $\mathrm{F(H_2O)}_n{}^-$ can lead to delicate structures.…
Discrete particle simulations are widely used to study large-scale particulate flows in complex geometries where particle-particle and particle-fluid interactions require an adequate representation but the computational cost has to be kept…
One may predict a quasicrystal structure starting from electrons and quantum mechanics, as approximated by interatomic pair potentials calibrated with ab-initio total-energy calculations, combined with the experimentally known composition…
We present the implementation of a variational finite element solver in the HelFEM program for benchmark calculations on diatomic systems. A basis set of the form $\chi_{nlm}(\mu,\nu,\phi)=B_{n}(\mu)Y_{l}^{m}(\nu,\phi)$ is used, where…
We carry out first-principle calculations of scalar and tensor components of the static electric dipole polarizabilities of six low-lying states of lithium (Li), sodium (Na) and potassium (K) alkali atoms in the linear response approach.…
We use the Berry-phase-based theory of macroscopic polarization of dielectric crystals formulated in terms of Wannier functions, and state-of-the-art Gaussian basis functions, to obtain benchmark ab initio Hartree-Fock values of the Born…
The alkali halides have been studied very frequently for their simple structures and interesting properties, for example, the high-pressure induced transition$^1$. There are several successful models that can be employed. The most famous…
Quasi-chemical theory is utilized to analyze the roles of solute polarization and size in determining the structure and thermodynamics of bulk anion hydration for the Hofmeister series Cl$^-$, Br$^-$, and I$^-$. Excellent agreement with…
Accurately predicting lattice thermal conductivity (kL) from first principles remains a challenge in identifying materials with extreme thermal behavior. While modern lattice dynamics methods enable routine predictions of kL within the…
Doping compounds can be considered a perturbation to the nuclear charges in a molecular Hamiltonian. Expansions of this perturbation in a Taylor series, i.e. quantum alchemy, has been used in literature to assess millions of derivative…
We applied an efficient methodology to separate vibrational and configurational entropies in bulk metallic glasses by means of molecular dynamics simulation based on a combination of non-equilibrium adiabatic switching and reversible…
Lattice constants and bulk moduli of eleven cubic III-V semiconductors are calculated using an ab initio scheme. Correlation contributions of the valence electrons, in particular, are determined using increments for localized bonds and for…
Computationally efficient and accurate quantum mechanical approximations to solve the many-electron Schr\"odinger equation are at the heart of computational materials science. In that respect the coupled cluster hierarchy of methods plays a…
Colloidal crystals formed by size-asymmetric binary particles co-assemble into a wide variety of colloidal compounds with lattices akin to ionic crystals. Recently, a transition from a compound phase with a sublattice of small particles to…
Halide perovskites have been extensively studied as materials of interest for optoelectronic applications. There is a major emphasis on ways to tailor the stability, defect behavior, electronic band structure, and optical absorption in…