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We compute spin-orbit effects in the equations of motion, binding energy and energy loss of binary systems of compact objects at the next-to-leading order in the post-Newtonian (PN) approximation in the effective field theory (EFT)…
Using the complete orthonormal basis sets of nonrelativistic and quasirelativistic orbitals introduced by the author in previous papers for particles with arbitrary spin the new analytical relations for the -component relativistic tensor…
This work combines for the first time ab initio molecular dynamics (AIMD) within the Born-Oppenheimer approximation, with a global natural orbital functional (GNOF), an approximate functional of the one-particle reduced density matrix. The…
For a large class of quantum mechanical models of matter and radiation we develop an analytic perturbation theory for non-degenerate ground states. This theory is applicable, for example, to models of matter with static nuclei and…
A fourth-order and a second-order nonlinear diffusion models in spectral space are proposed to describe gravitational wave turbulence in the approximation of strongly local interactions. We show analytically that the model equations satisfy…
We observe that solutions of a large class of highly oscillatory second order linear ordinary differential equations can be approximated using nonoscillatory phase functions. In addition, we describe numerical experiments which illustrate…
The auxiliary functions provide efficient computation of integrals arising at the self-consistent field (SCF) level for molecules using Slater-type bases. This applies both in relativistic and non-relativistic electronic structure theory.…
The theory of string-like continuous curves and discrete chains have numerous important physical applications. Here we develop a general geometrical approach, to systematically derive Hamiltonian energy functions for these objects. In the…
We validate the application of our recent orbital-free density functional theory (DFT) approach, [Phys. Rev. Lett. 113, 155006 (2014)], for the calculation of ionic and electronic transport properties of dense plasmas. To this end, we…
Reliable calculations of the structure of heavy elements are crucial to address fundamental science questions such as the origin of the elements in the universe. Applications relevant for energy production, medicine, or national security…
Orbital-free density functional theory (OF-DFT) provides an alternative approach for calculating the molecular electronic energy, relying solely on the electron density. In OF-DFT, both the ground-state density is optimized variationally to…
In this paper we present a framework which provides an analytical (i.e., infinitely differentiable) transformation between spatial coordinates and orbital elements for the solution of the gravitational two-body problem. The formalism omits…
Progress towards the energy breakthroughs needed to combat climate change can be significantly accelerated through the efficient simulation of atomic systems. Simulation techniques based on first principles, such as Density Functional…
This work is based on the letter Phys. Lett. B, 865, 139484 (2025), where we developed the analytical expression of the coordinate time in terms of the eccentric anomaly at the second post-Newtonian order in General Relativity for a compact…
The kinetic energy (KE) kernel, which is defined as the second order functional derivative of the KE functional with respect to density, is the key ingredient to the construction of KE models for orbital free density functional theory…
Plane-wave electronic-structure predictions based upon orbital-dependent density-functional theory (OD-DFT) approximations, such as hybrid density-functional methods and self-interaction density-functional corrections, are severely affected…
Variational quantum eigensolver ans\"atze hold considerable promise for ground-state energy calculations on near-term quantum hardware, yet most promising ansatz designs currently strongly depend on how well the molecular orbital basis…
We present a density difference based analysis for a range of orbital--dependent Kohn--Sham functionals. Results for atoms, some members of the neon isoelectronic series and small molecules are reported and compared with ab initio…
We present an Effective Field Theory (EFT) formalism which describes the dynamics of non-relativistic extended objects coupled to gravity. The formalism is relevant to understanding the gravitational radiation power spectra emitted by…
A combination of $^{19}$F magic angle spinning (MAS) nuclear magnetic resonance (NMR) and density functional theory (DFT) were used to study the ordering of F atoms in Pb$_2$Ti$_4$O$_9$F$_2$. This analysis revealed that F atoms…