Related papers: Optimal finite-range atomic basis sets for liquid …
We investigate the structural similarities between liquid water and 53 ices, including 20 knowncrystalline phases. We base such similarity comparison on the local environments that consist of atoms within a certain cutoff radius of a…
A full-dimensional molecular model of water, HBB2-pol, derived entirely from first principles, is introduced and employed in computer simulations ranging from the dimer to the liquid. HBB2-pol provides excellent agreement with the measured…
Upcoming observational runs of the LIGO-Virgo-KAGRA collaboration, and future gravitational-wave (GW) detectors on the ground and in space, require waveform models more accurate than currently available. High-precision waveform models can…
We introduce a novel method for bounding high-order multi-dimensional polynomials in finite element approximations. The method involves precomputing optimal piecewise-linear bounding boxes for polynomial basis functions, which can then be…
Quantum measurement principle is employed to detect water quality and presence of nano-colloids. The setup uses spatially low coherent light source, for which the outcome of measurement is dependent on the presence of a reflecting surface…
We introduce analysis of orbital parities as a concept and a tool for understanding radicals. Based on fundamental reduced one- and two-electron density matrices, our approach allows us to evaluate a total measure of radical character and…
First principles electronic structure calculations based on density functional theory have been used to study the thermodynamic, structural and transport properties of solid solutions and liquid alloys of iron and oxygen at Earth's core…
We present the applications of variation -- wavelet analysis to polynomial/rational approximations for orbital motion in transverse plane for a single particle in a circular magnetic lattice in case when we take into account multipolar…
The work presents the detailed analysis of the water dimer properties. Their parameters are investigated on the basis of a multipole interaction potential extended up to the quadrupole--quadrupole and dipole--octupole terms. All main…
Machine-learned interatomic potentials hold the promise to enable the modeling of highly concentrated liquids over meaningful timescales, far from reach for current ab initio electronic structure methods. Here we evaluate the performances…
We present a basis-set-free approach to the variational quantum eigensolver using an adaptive representation of the spatial part of molecular wavefunctions. Our approach directly determines system-specific representations of qubit…
We introduce a family of mixed finite element pairs for use on geodesic grids and with adaptive mesh refinement for numerical weather prediction and ocean modelling. We prove that when these finite element pairs are applied to the linear…
Optical depolarizers for monochromatic waves which work independent of input polarization can be built from cascaded electrooptic rotating waveplates. If the waveplate retardations deviate from their desired values then the worst-case…
The Bethe Ansatz is a method for constructing exact eigenstates of quantum-integrable spin chains. Recently, deterministic quantum algorithms, referred to as "algebraic Bethe circuits", have been developed to prepare Bethe states for the…
The polarimetry of the light scattered by planetary surfaces is a powerful tool to provide constraints on their microstructure. To improve the interpretation of polarimetric data from icy surfaces, we have developed the POLarimeter for ICE…
So-called polar liquid crystals possess spontaneous long-range mutual orientation of their electric dipole moments, conferring bulk polarity to fluid phases of matter. The combination of polarity and fluidity leads to complex phase…
We propose a new flexible force field for water. The model in addition to the Lennard-Jones and electrostatic parameters, includes the flexibility of the OH bonds and angles. The parameters are selected to give the experimental values of…
A geometrically exact membrane formulation is presented that is based on curvilinear coordinates and isogeometric finite elements, and is suitable for both solid and liquid membranes. The curvilinear coordinate system is used to describe…
The use of plane wave approximation in molecular orbital tomography via high-order harmonic generation has been questioned since it was proposed, owing to the fact that it ignores the essential property of the continuum wave function. To…
To solve the Kohn-Sham equation within the framework of density functional theory, we develop a scheme to construct numerical atomic orbital (NAO) basis sets by contracting truncated spherical waves (TSWs). The contraction minimizes the…