Related papers: Occupancy Extrapolation: Reaching Many Excited Ele…
The development of variational density functional theory approaches to excited electronic states is impeded by limitations of the commonly used self-consistent field (SCF) procedure. A method based on a direct optimization approach as well…
This contribution presents a method of obtaining the optimal power and subcarrier allocations that maximize the energy-efficiency (EE) of a multi-user, multi-relay, orthogonal frequency division multiple access (OFDMA) cellular network.…
Orbital-free density functional theory (OF-DFT) is a promising method for large-scale quantum mechanics simulation as it provides a good balance of accuracy and computational cost. Its applicability to large-scale simulations has been aided…
A stochastic process $X$ becomes occupied when it is enlarged with its occupation flow $\mathcal{O}$ that tracks the time spent by the path at each level. When $X$ is Markov, the occupied process $(\mathcal{O},X)$ enjoys a Markov structure…
We introduce an energy functional for ground-state electronic structure calculations. Its variables are the natural spin-orbitals of singlet many-body wave functions and their joint occupation probabilities deriving from controlled…
We show that, as in Hartree Fock theory, the orbitals for excited state mean field theory can be optimized via a self-consistent one-electron equation in which electron-electron repulsion is accounted for through mean field operators. In…
Aims: To calculate transition rates from ground and excited states in neutral oxygen atoms due to electron collisions for non-LTE modelling of oxygen in late-type stellar atmospheres, thus enabling reliable interpretation of oxygen lines in…
The relation between the derivative of the energy with respect to occupation number and the orbital energy, $\partial E/\partial n_i = \epsilon_i$, was first introduced by Slater for approximate total energy expressions such as Hartree-Fock…
We propose a hybrid approach which employs the dynamical mean-field theory (DMFT) self-energy for the correlated, typically rather localized orbitals and a conventional density functional theory (DFT) exchange-correlation potential for the…
Accurately describing excited states within Kohn-Sham (KS) density functional theory (DFT), particularly those which induce ionization and charge transfer, remains a great challenge. Common exchange-correlation (xc) approximations are…
Optical limiting (OL), a crucial mechanism for protecting human eyes and sensitive sensors from intense radiation, relies on understanding the optical nonlinearities acting on the systems. Assessing and disentangling the effects at play is…
The operator space entanglement entropy, or simply 'operator entanglement' (OE), is an indicator of the complexity of quantum operators and of their approximability by Matrix Product Operators (MPO). We study the OE of the density matrix of…
Numerical results for the energy spectra of $N$ electrons on a spherical surface are used as input data to determine the quasiparticle energies and the pairwise ``Fermi liquid'' interactions of composite Fermion (CF) excitations in…
Two-photon excitation is an attractive means for controlling chemistry in both space and time. Isoenergetic one- and two-photon excitations (OPE and TPE) in non-centrosymmetric molecules are often assumed to reach the same excited state…
Time-dependent density functional theory (TD-DFT) and correlated ab initio methods have been applied to the electronically excited states of vitamin B12 (cyanocobalamin or CNCbl). Different experimental techniques have been used to probe…
We report the derivation and implementation of orbital optimization algorithms for the active space decomposition (ASD) model, which are extensions of complete active space self-consistent field (CASSCF) and its occupation-restricted…
Simulations in the warm dense matter regime using finite temperature Kohn-Sham density functional theory (FT-KS-DFT), while frequently used, are computationally expensive due to the partial occupation of a very large number of high-energy…
Excited state electron and hole transfer underpin fundamental steps in processes such as exciton dissociation at photovoltaic heterojunctions, photoinduced charge transfer at electrodes, and electron transfer in photosynthetic reaction…
We introduce an orbital-optimized double-hybrid (DH) scheme using the optimized-effective-potential (OEP) method. The orbitals are optimized using a local potential corresponding to the complete exchange-correlation energy expression…
We present a spin-dependent localized Hartree-Fock (SLHF) density-functional approach for the treatment of the inner-shell excited-state calculation of atomic systems. In this approach, the electron spin-orbitals in an electronic…