Related papers: Why are diffuse atomic orbitals needed for accurat…
The accurate calculation of the (differential) correlation energy is central to the quantum chemical description of bond-formation and bond-dissociation processes. In order to estimate the quality of single- and multi-reference approaches…
General requirements for radar digital signal processing are ionospheric distortion and Doppler dispersion correction, which has historically required radar-specific hardware to implement in real time. Although analog solutions are…
The current density of states (DOS) calculations do not take into account the essential discreteness of the state space, since they rely on the unbounded continuum approximation. Recently, discrete DOS based on the quantum-mechanically…
The order/dimension of models derived on the basis of data is commonly restricted by the number of observations, or in the context of monitored systems, sensing nodes. This is particularly true for structural systems (e.g., civil or…
Atomic orbitals underpin our understanding of electronic structure, providing intuitive descriptions of bonding, charge transfer, magnetism, and correlation effects. Despite their utility, an atomic basis that is adaptable, strictly…
Methods for calculating an electron density of a periodic crystal constructed using non-orthogonal localised orbitals are discussed. We demonstrate that an existing method based on the matrix expansion of the inverse of the overlap matrix…
We determine and compare structural, dynamical, and electronic properties of liquid water at near ambient conditions through density-functional molecular dynamics simulations, when using either plane-wave or atomic-orbital basis sets. In…
The description of weakly bound electronic states is especially difficult with atomic orbital basis sets. The diffuse atomic basis functions that are necessary to describe the extended electronic state generate significant linear…
The high computational scaling with the number of correlated electrons and the size of the basis set is a bottleneck which limits applications of coupled cluster (CC) algorithms. This is particularly so for calculations based on 2- or…
The delocalization error of popular density functional approximations (DFAs) leads to diversified problems in present-day density functional theory calculations. For achieving a universal elimination of delocalization error, we develop a…
Score-based diffusion models are a recently developed framework for posterior sampling in Bayesian inverse problems with a state-of-the-art performance for severely ill-posed problems by leveraging a powerful prior distribution learned from…
Fractional Differential Equations (FDEs) are essential tools for modelling complex systems in science and engineering. They extend the traditional concepts of differentiation and integration to non-integer orders, enabling a more precise…
Multi-configurational wave functions are known to describe electronic structure across a Born-Oppenheimer surface qualitatively correct. However, for quantitative reaction energies, dynamical correlation originating from the many…
The open-shell reference relativistic equation-of-motion coupled-cluster method within its four-component description is successfully implemented with the consideration of single- and double- excitation approximation. The one-body and…
The direct variational optimization of the two-electron reduced density matrix (2RDM) can provide a reference-independent description of the electronic structure of many-electron systems that naturally captures strong or nondynamic…
Due to the exponential increase of the numerical effort with the number of degrees of freedom, moving basis functions have a long history in quantum dynamics. In addition, spawning of new basis functions is routinely applied. Here we…
The direct variational determination of the two-electron reduced-density matrix (2-RDM) is usually carried out under the assumption that the 2-RDM is a real-valued quantity. However, in systems that possess orbital angular momentum…
The correct description of nondynamic correlation by electronic structure methods not belonging to the multireference family is a challenging issue. The transition of $D_{2h}$ to $D_{4h}$ symmetry in H$_4$ molecule is among the most simple…
This work proposes the use of orbital angular momentum (OAM) waves to improve the performance of a computational imaging (CI) system. Specifically, in contrast to a solely frequency-diverse operation, leveraging multiple OAM waves leads to…
We recently showed that the Dephasing Representation (DR) provides an efficient tool for computing ultrafast electronic spectra and that further acceleration is possible with cellularization [M. \v{S}ulc and J. Van\'i\v{c}ek, Mol. Phys.…