Related papers: Time evolution of natural orbitals in ab initio mo…
Molecular dynamics is based on solving Newton's equations for many-particle systems that evolve along complex, highly fluctuating trajectories. The orbital instability and short-time complexity of Newtonian orbits is in sharp contrast to…
Accretion-induced collapse (AIC) or merger-induced collapse (MIC) of white dwarfs (WDs) in binary systems is an interesting path to neutron star (NS) and magnetar formation, alternative to stellar core collapse and NS mergers. Such events…
Nuclear quantum effects and non-Born--Oppenheimer effects play a vital role in many chemical and biological processes, motivating the incorporation of such effects into dynamical simulations. In real-time nuclear--electronic orbital…
High order terms in the electromagnetic multipole development expose a stabilizing mechanism for the atomic orbitals in the presence of the ZPF-background. Boyer and Puthoff set forward the idea that for the Bohr orbits in the hydrogen…
The accretion-induced collapse (AIC) of a rotating white dwarf (WD) offers a potential site of millisecond pulsars/magnetars, gamma-ray bursts, and r-process nucleosynthesis. We present three-dimensional general-relativistic…
A first-principles coupled electron-nuclear dynamics simulation based on real-time, time-dependent density functional theory and Ehrenfest dynamics quantitatively repro-duces bimodal translational energy loss and angular distributions…
Although quantum physics is well understood in inertial reference frames (flat spacetime), a current challenge is the search for experimental evidence of non-trivial or unexpected behaviour of quantum systems in non-inertial frames. Here,…
The study of isolated defects in solids is a natural target for classical or quantum embedding methods that treat the defect at a high level of theory and the rest of the solid at a lower level of theory. Here, in the context of…
The reliability of the recently proposed natural orbital functional supplemented with second-order M{\o}ller-Plesset calculations, (NOF-MP2), has been assessed for the mechanistic studies of elementary reactions of transition metal…
In this work, we present frozen natural orbital (FNO) based implementations of equation-of-motion (EOM) coupled-cluster (CC) with singles, doubles, and triples (SDT) for ionization potential (IP), double ionization potential (DIP), electron…
Ab initio no-core configuration interaction (NCCI) calculations for the nuclear many-body problem have traditionally relied upon an antisymmetrized product (Slater determinant) basis built from harmonic oscillator orbitals. The accuracy of…
We propose a novel scheme to bring reduced density matrix functional theory (RDMFT) into the realm of density functional theory (DFT) that preserves the accurate density functional description at equilibrium, while incorporating accurately…
The evolution of a relativistic heavy-ion collision is typically understood as a process that transmutes the initial geometry of the system into the final momentum distribution of observed hadrons, which can be described via a cumulant…
We develop the foundations of an effective-one-body (EOB) model for eccentric binary coalescences that includes the conservative dynamics, radiation reaction, and gravitational waveform modes from the inspiral and the merger-ringdown…
To understand the recently observed mysterious non-adiabatic energy transfer for hyperthermal H atom scattering from a semiconductor surface, Ge(111)c(2*8), we present a mixed quantum-classical non-adiabatic molecular dynamics model based…
We study the phase space geometry associated with index 2 saddles of a potential energy surface and its influence on reaction dynamics for $n$ degree-of-freedom (DoF) Hamiltonian systems. For index 1 saddles of potential energy surfaces…
Developing realistic and precise models of the electronic properties of organic molecular crystals is crucial for understanding the full range of strongly correlated phases that they exhibit. By using \textit{ab initio} model construction…
We consider the Allen-Cahn equations with memory (a partial integro-differential convolution equation). The prototype kernels are exponentially decreasing functions of time and they reduce the integrodifferential equation to a hyperbolic…
Path integral molecular dynamics (PIMD) has been successfully applied to perform simulations of large bosonic systems in a recent work (Hirshberg et al., PNAS, 116, 21445 (2019)). In this work we extend PIMD techniques to study Green's…
We review two different theoretical approaches to the strong interaction dynamics at the early times immediately following heavy ion collisions. One approach is based on small-coupling physics of the Color Glass Condensate (CGC). The other…