Related papers: Flexibility of the quasi-non-uniform exchange-corr…
Commonly used semilocal density functional approximations for the exchange-correlation energy fail badly when the true two dimensional limit is approached. We show, using a quasi-two-dimensional uniform electron gas in the infinite barrier…
We consider chiral perturbation theory in a finite volume and in a mixed regime of quark masses. We take N_l light quarks near the chiral limit, in the so-called epsilon-regime, while the remaining N_h quarks are heavier and in the standard…
The Becke-Johnson exchange potential [J. Chem. Phys. 124, 221101 (2006)] has been successfully used in electronic structure calculations within density-functional theory. However, in its original form the potential may dramatically fail in…
The study and prediction of chemical reactivity is one of the most important application areas of molecular quantum chemistry. Large-scale, fully error-tolerant quantum computers could provide exact or near-exact solutions to the underlying…
We test local and semi-local density functionals for the electronic exchange for a variety of systems including atoms, molecules, and atomic chains. In particular, we focus on a recent universal extension of the Becke-Johnson exchange…
A new approximate method to calculate exchange-correlation contributions in the framework of first-principles tight-binding molecular dynamics methods has been developed. In the proposed scheme on-site (off-site) exchange-correlation matrix…
The quantum dynamics of correlated fermionic or bosonic many-body systems following external excitation can be successfully studied using nonequilibrium Green functions (NEGF) or reduced density matrix methods. Approximations are introduced…
In this paper, the quasi-constant modulus (QCM) property is analyzed and leveraged in the design of nonlinearity-tolerant four-dimensional (4D) modulation formats. Accordingly, we propose a family of QCM-based quadrature amplitude…
Correlated quantum many-particle systems out of equilibrium are of high interest in many fields, including correlated solids, ultracold atoms or dense plasmas. Accurate theoretical description of these systems is challenging both,…
Performing high accuracy hybrid functional calculations for condensed matter systems containing a large number of atoms is at present computationally very demanding - when not out of reach - if high quality basis sets are used. We present a…
We calculated QED corrections to the $E1$ transition amplitudes in Ne-like iron and nickel. For the $2p \to 3d$ transitions the dominant effect came from the many-electron mixing, or electronic correlations. For the $2p \to 3s$ transitions…
Electrolyte solutions play critical role in a vast range of important applications, yet an accurate and scalable method of predicting their properties without fitting to experiment has remained out of reach, despite over a century of…
Quantum Amplitude Estimation (QAE) is a key primitive in quantum computing, but its standard implementation using Quantum Phase Estimation is resource-intensive, requiring a large number of coherent qubits in a single circuit block to…
We introduce QERNEL, a foundational neural wavefunction that variationally solves families of parameterized many-electron Hamiltonians and captures their ground states throughout parameter space within a single model. QERNEL combines…
When we elastically impose a homogeneous, affine deformation on amorphous solids, they also undergo an inhomogeneous, non-affine deformation, which can have a crucial impact on the overall elastic response. To correctly understand the…
Motivated by interest in the elastic properties of high strength amorphous metals, we examine the elastic properties of select crystalline phases. Using first principles methods, we calculate elastic moduli in various chemical systems…
We propose a generalized gradient approximation (GGA) for the angle- and system-averaged exchange-correlation hole of a many-electron system. This hole, which satisfies known exact constraints, recovers the PBEsol (Perdew-Burke-Ernzerhof…
A relativistic density-functional theory based on a Fock-space effective quantum-electrodynamics (QED) Hamiltonian using the Coulomb or Coulomb-Breit two-particle interaction is developed. This effective QED theory properly includes the…
We present an accurate and efficient finite-difference formulation and parallel implementation of Kohn-Sham Density (Operator) Functional Theory (DFT) for non periodic systems embedded in a bulk environment. Specifically, employing…
The ratio of bulk to shear viscosity is expected to exhibit a different behaviour in weakly and in strongly coupled systems. This can be expressed by its dependence on the squared sound velocity. In the high temperature QCD plasma at small…