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Here we propose an exact formalism, off-shell effective energy theory (OET), which provides a thermodynamic description of a generic quantum Hamiltonian. The OET is based on a partitioning of the Hamiltonian and a corresponding density…
How does an electrochemical interface respond to changes in the electrode potential? How does the response affect the key properties of the system - energetics, excess charge, capacitance? Essential questions key to ab-initio simulations of…
We present a computationally efficient approach to perform large-scale all-electron density functional theory calculations by enriching the classical finite element basis with compactly supported atom-centered numerical basis functions that…
In gamma-ray astronomy and cosmic-ray physics, the continuous approximation of inverse Compton scattering (ICS) is widely adopted to model the evolution of electron energy. However, when the initial electron energy approaches $\sim100$ TeV,…
We review the effective field theories (EFTs) developed for few-nucleon systems. These EFTs are controlled expansions in momenta, where certain (leading-order) interactions are summed to all orders. At low energies, an EFT with only contact…
We report the computation of the Standard Hamiltonian of a coupled electron-phonon system by accurately computing the electron-phonon interaction (EPI) contribution to the total energy. This gives the most accurate ab initio total energy…
Self-diffusion and interdiffusion coefficients of binary ionic mixtures are evaluated using the Effective Potential Theory (EPT), and the predictions are compared with the results of molecular dynamics simulations. We find that EPT agrees…
Integrated energy systems (IES) are complex heterogeneous architectures that typically encompass power sources, hydrogen electrolyzers, energy storage, and heat exchangers. This integration is achieved through operating control strategy…
Electromagnetically induced transparency (EIT) is a phenomenon that can provide strong and robust interfacing between optical signals and quantum coherence of electronic spins. In its archetypical form, mainly explored with atomic media, it…
Interacting Dark Energy (IDE) models offer a promising avenue to explore possible exchanges of energy and momentum between dark matter and dark energy, providing a dynamical extension of the standard $\Lambda$CDM paradigm. Such interactions…
Electromagnetically induced transparency (EIT) is an optical phenomenon which allows a drastic modification of the optical properties of an atomic system by applying a control field. It has been largely studied in the last decades and…
Near-term quantum computers are expected to facilitate material and chemical research through accurate molecular simulations. Several developments have already shown that accurate ground-state energies for small molecules can be evaluated…
Next investigations in our program of transition from the He atom to the complex atoms description have been presented. The method of interacting configurations in the complex number representation is under consideration. The spectroscopic…
Strong-field enhanced ionization (EI) is a phenomenon in which stretching of interatomic bonds into a distorted molecular geometry leads to an increase in the tunneling ionization rate driven by a strong field. Isolating the momentum…
For a quantum many-body problem, effective Hamiltonians that give exact eigenvalues in reduced model space usually have different expressions, diagrams and evaluation rules from effective transition operators that give exact transition…
We present the first detailed ab initio quantum mechanical calculations for total and state-specific recombination rate coefficients for e + Ni III --> Ni II. These rates are obtained using a unified treatment for total electron-ion…
We discuss physical properties of strongly correlated electron states for a linear chain obtained with the help of the recently proposed new method combining the exact diagonalization in the Fock space with an ab initio readjustment of the…
We provide an assessment of the energy dependence of key measurements within the scope of the machine parameters for a U.S. based Electron-Ion Collider (EIC) outlined in the EIC White Paper. We first examine the importance of the physics…
We propose a systematic coset construction of non-equilibrium effective field theories (EFTs) governing the long-distance and late-time dynamics of relativistic, finite-temperature condensed matter systems. Our non-equilibrium coset…
We introduce affordable computational strategies for calculating orbital and pair-orbital energies in atomic and molecular systems. Our methods are based on the pair Coupled Cluster Doubles (pCCD) ansatz and its orbital-optimized variant.…