Related papers: Internal Conversion Rates from the Extended Thawed…
We propose an adaptive planewave method for eigenvalue problems in electronic structure calculations. The method combines a priori convergence rates and accurate a posteriori error estimates into an effective way of updating the energy…
An efficient all-electron G$^0$W$^0$ method and a quasiparticle selfconsistent GW (QSGW) method for molecules are proposed in the molecular orbital space with the full random phase approximation. The convergence with basis set is examined.…
This study investigates the predictive capabilities of common DFT methods (GGA, GGA+$U$, and GGA+$U$+$V$) for determining the transition temperature of antiferromagnetic insulators. We utilize a dataset of 29 compounds and derive Heisenberg…
The oscillations of the human heart rate are inherently complex and non-linear -- they are best described by mathematical chaos, and they present a challenge when applied to the practical domain of cardiovascular health monitoring in…
We show that by using intuitive and accessible molecular features it is possible to predict the temperature-dependent second virial coefficient of organic and inorganic compounds using Gaussian process regression. In particular, we built a…
Analyzing electrocardiography (ECG) data is essential for diagnosing and monitoring various heart diseases. The clinical adoption of automated methods requires accurate confidence measurements, which are largely absent from existing…
Accurate recognition of human emotional states is critical for effective human-machine interaction. Electroencephalography (EEG) offers a reliable source for emotion recognition due to its high temporal resolution and its direct reflection…
We present a detailed derivation and numerical tests of a new mixed quantum-classical scheme to deal with non-adiabatic processes. The method is presented as the zero-th order approximation to the exact coupled dynamics of electrons and…
We present a new density-functional method of the self-consistent electronic-structure calculation which does not exploit any local density approximations (LDA). We use the exchange-correlation energy which consists of the exact exchange…
A new modeling way of describing the continuous absorption of electromagnetic (EM) radiation in dense partially ionized hydrogen plasma is tested in this work. It is shown that the obtained results give a possibility of calculating spectral…
This paper presents a method of computing approximate conservation laws and eigenstates of integrability-broken models using the concept of adiabatic continuation. Given some Hamiltonian, eigenstates and conserved operators may be computed…
Fitting a theoretical model to experimental data in a Bayesian manner using Markov chain Monte Carlo typically requires one to evaluate the model thousands (or millions) of times. When the model is a slow-to-compute physics simulation,…
Variational calculations of excited electronic states are carried out by finding saddle points on the surface that describes how the energy of the system varies as a function of the electronic degrees of freedom. This approach has several…
We develop a Gaussian-process mixture model for heterogeneous treatment effect estimation that leverages the use of transformed outcomes. The approach we will present attempts to improve point estimation and uncertainty quantification…
Due to several attractive features, the meta-generalized-gradient approximations (meta-GGAs) are considered to be the most advanced and potentially accurate semilocal exchange-correlation functionals in the rungs of the Jacob's ladder of…
Evaluation of symmetry-forbidden or weakly-allowed vibronic spectra requires treating the transition dipole moment beyond the Condon approximation. To include vibronic spectral features not captured in the global harmonic models, we have…
Radial Bragg gratings are commonly used to enhance light extraction from quantum emitters, but lack a well-suited, fast simulation method for optimization beyond periodic designs. To overcome this limitation, we propose and demonstrate an…
This revisit gives a survey on the analytical methods for the inverse exponential Radon transform which has been investigated in the past three decades from both mathematical interests and medical applications such as nuclear medicine…
We explore the simplification of widely used meta-generalized-gradient approximation (mGGA) exchange-correlation functionals to the Laplacian level of refinement by use of approximate kinetic energy density functionals (KEDFs). Such…
A theoretical method for the estimation of cross sections and rates for excitation and charge transfer processes in low-energy hydrogen atom collisions with neutral atoms, based on an asymptotic two-electron model of ionic-covalent…