Related papers: Time-Reversal Symmetry in RDMFT and pCCD with Comp…
We present a measurement-cost efficient implementation of Strongly-Contracted $N$-Electron Valence Perturbation Theory (SC-NEVPT2) for use on near-term quantum devices. At the heart of our algorithm we exploit the properties of adaptive…
The sensitivity of computed DFT (Density Functional Theory) molecular properties (including energetics, geometries, vibrational frequencies, and infrared intensities) to the radial and angular numerical integration grid meshes, as well as…
Most applications of time-dependent density-functional theory (TDDFT) use the adiabatic local-density approximation (ALDA) for the dynamical exchange-correlation potential Vxc(r,t). An exact (i.e., nonadiabatic) extension of the…
Density functional theory constitutes the workhorse of modern electronic structure calculations due to its favourable computational cost despite the fact that it usually fails to describe strongly correlated systems. A particularly…
Orbital dynamics in time-reversal-symmetric centrosymmetric systems is examined theoretically. Contrary to common belief, we demonstrate that many aspects of orbital dynamics are qualitatively different from spin dynamics because the…
Time-dependent density-functional theory (TDDFT) treats dynamical exchange and correlation (xc) via a single-particle potential, Vxc(r,t), defined as a nonlocal functional of the density n(r',t'). The popular adiabatic local-density…
We consider the certification of temporal quantum correlations using the pseudo-density matrix (PDM), an extension of the density matrix to the time domain, where negative eigenvalues are key indicators of temporal correlations.…
In this note, we present a simple derivation, from time-reversal symmetry, of fluctuation relations for steady-state large deviation functions in non-equilibrium quantum systems. We further show that a condition of pure transmission implies…
Density functional theory (DFT) offers a desirable balance between quantitative accuracy and computational efficiency in practical many-electron calculations. Its central component, the exchange-correlation energy functional, has been…
We report the formulation of a new, cost-effective approximation method in the time-dependent optimized coupled-cluster (TD-OCC) framework [T. Sato et al., J. Chem. Phys. 148, 051101 (2018)] for first-principles simulations of multielectron…
Computational efficiency demands discretised, hierarchically organised, and individually adaptive time-step sizes (known as the block-step scheme) for the time integration of N-body models. However, most existing N-body codes adapt…
Time reversal invariance violating parity conserving effects for low energy elastic neutron deuteron scattering are calculated for meson exchange and EFT-type of potentials in a Distorted Wave Born Approximation, using realistic hadronic…
A new theoretical approach to study the properties in solids, which are sensitive to a change of densities of the valence electrons in atomic cores (hyperfine structure constants, parameters of space parity (P) and time reversal (T)…
We present a real-space formulation and higher-order finite-difference implementation of periodic Orbital-free Density Functional Theory (OF-DFT). Specifically, utilizing a local reformulation of the electrostatic and kernel terms, we…
We propose a nonadiabatic time-dependent spin-density functional theory (TDSDFT) approach for studying the single-electron excited states and the ultrafast response of systems with strong electron correlations. The correlations are…
Molecular dynamics algorithms are subject to some amount of error dependent on the size of the time step that is used. This error can be corrected by periodically updating the system with a Metropolis criteria, where the integration step is…
Dark matter and dark energy are usually assumed to couple only gravitationally. An extension to this picture is to model dark energy as a scalar field coupled directly to cold dark matter. This coupling leads to new physical effects, such…
In their famous paper Kohn and Sham formulated a formally exact density-functional theory (DFT) for the ground-state energy and density of a system of $N$ interacting electrons, albeit limited at the time by certain troubling…
Time-dependent density-functional theory (TDDFT) is deemed to be a formally rigorous way of dealing with the time-evolution of a many-electron system at the level of electron densities rather than the underlying wavefunctions, which in turn…
In [Phys. Rev. Lett. 127, 023001 (2021)] a reduced density matrix functional theory (RDMFT) has been proposed for calculating energies of selected eigenstates of interacting many-fermion systems. Here, we develop a solid foundation for this…