Related papers: Relativistic Complete Active Space Self-consistent…
Two-dimensional coherent spectroscopy (2DCS) is a nonlinear spectroscopy technique capable of identifying whether apparent continua in linear response are made out of multiplets of sharp deconfined quasiparticles. This makes it a potent…
A new large-scale parallel multiconfigurational self-consistent field (MCSCF) implementation in the open-source NWChem computational chemistry code is presented. The generalized active space (GAS) approach is used to partition large…
We present and benchmark a quantum computing approach to calculate the two-dimensional coherent spectrum (2DCS) of high-spin models. Our approach is based on simulating their real-time dynamics in the presence of several magnetic field…
A new approach to the electroweak properties of two-particle composite systems is developed. The approach is based on the use of the instant form of relativistic Hamiltonian dynamics. The main novel feature of this approach is the new…
The variational method and the Hamiltonian formalism of QCD are used to derive relativistic, momentum space integral equations for a quark-antiquark system with an arbitrary number of gluons present. As a first step, the resulting infinite…
A new method is presented that allows for efficient evaluation of spin-orbit coupling (SOC) in density-functional theory calculations. In the so-called second-variational scheme, where Kohn-Sham functions obtained in a scalar-relativistic…
We present a new approach for achieving high-order convergence in fully general-relativistic hydrodynamic simulations. The approach is implemented in WhiskyTHC, a new code that makes use of state-of-the-art numerical schemes and was key in…
Motivated by recent progress in developing action formulations of relativistic hydrodynamics, we use holography to derive the low energy dissipationless effective action for strongly coupled conformal fluids. Our analysis is based on the…
Modeling chemical reactions with quantum chemical methods is challenging when the electronic structure varies significantly throughout the reaction, as well as when electronic excited states are involved. Multireference methods such as…
In this work, we aim at constructing numerical schemes, that are as efficient as possible in terms of cost and conservation of invariants, for the Vlasov--Fokker--Planck system coupled with Poisson or Amp\`ere equation. Splitting methods…
Iron-sulfur clusters comprise an important functional motif of the catalytic centers of biological systems, capable of enabling important chemical transformations at ambient conditions. This remarkable capability derives from a notoriously…
A Monte Carlo method for evaluating multi-center two-electron-repulsion integrals over any type of orbitals (Slater, Sturmian, finite-range, numerical, etc.) is presented. The approach is based on a simple and universal…
A new approach to the electroweak properties of two--particle composite systems is developed. The approach is based on the use of the instant form of relativistic Hamiltonian dynamics. The main novel feature of this approach is the new…
Recent advances in laser technology enable to follow electronic motion at its natural time-scale with ultrafast pulses, leading the way towards atto- and femtosecond spectroscopic experiments of unprecedented resolution. Understanding of…
A new scheme for numerical integration of the 1D2V relativistic Vlasov-Maxwell system is proposed. Assuming that all particles in a cell of the phase space move with the same velocity as that of the particle located at the center of the…
Electronic resonances are metastable states with finite lifetimes, encountered in processes such as photodetachment, electron transmission, and Auger decay. Resonances appear in Hermitian quantum mechanics as increased density of states in…
In this work, a derivation and implementation of the relativistic time-dependent configuration interaction singles (RTDCIS) method is presented. Various observables for krypton and xenon atoms obtained by RTDCIS are compared with…
We present an accurate method for calculating hyperfine coupling constants (HFCCs) based on the complete active space second-order perturbation theory (CASPT2) with full internal contraction. The HFCCs are computed as a first-order property…
This paper introduces a nonconforming virtual element method for general second-order elliptic problems with variable coefficients on domains with curved boundaries and curved internal interfaces. We prove arbitrary order optimal…
A recently developed finite element approach for fully numerical atomic structure calculations [S. Lehtola, Int. J. Quantum Chem. 119, e25945 (2019)] is extended to the description of atoms with spherically symmetric densities via…