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Metal hydrides have been studied for use in energy storage, hydrogen storage, and air-conditioning (A/C) systems. A common architecture for A/C and energy storage systems is two metal hydride reactors connected to each other so that…
An outstanding challenge in chemical computation is the many-electron problem where computational methodologies scale prohibitively with system size. The energy of any molecule can be expressed as a weighted sum of the energies of…
We present an implementation and benchmark of new approximations in multireference algebraic diagrammatic construction theory for simulations of neutral electronic excitations and UV/Vis spectra of strongly correlated molecular systems…
Wavefunctions constructed from electron-pair states can accurately model strong electron correlation effects and are promising approaches especially for larger many-body systems. In this article, we analyze the nature and the type of…
New ways to treat electron correlation in electronic structure problems are discussed in the context of many-electron theory. The present work focuses primarily on static correlation. In related work, a method for including dynamical…
Warm dense matter (WMD) describes an intermediate phase, between condensed matter and classical plasmas, found in natural and man-made systems. In a laboratory setting, WDM needs to be created dynamically. It is typically laser or…
Starting with a formally exact diagrammatic kinetic theory for the equilibrium correlation functions of particle density and current fluctuations for a monatomic liquid, we develop a theory for high density liquids whose interatomic…
A QM/MM implementation for periodic systems is reported. This is done for the case of molecules and for systems with two and three-dimensional periodicity, which is suitable to model electrolytes in contact with electrodes. Tests on…
Measurements and calculations of Coulomb drag between two low density, closely spaced, two-dimensional electron systems are reported. The experimentally measured drag exceeds that calculated in the random phase approximation by a…
A new perturbational approach to spectral and thermal properties of strongly correlated electron systems is presented: The Anderson model is reexamined for $U\to\infty$\,, and it is shown that an expansion of Green's functions with respect…
Electrochemical devices often consist of multicomponent electrolyte solutions. Two processes influence the overall dynamics of these devices: the formation of electrical double layers and chemical conversion due to redox reactions. However,…
In this work we report ab initio calculations for the $H_2^+$ molecule interacting with ultrashort intense laser pulses. We analyse several observables that can, in principle, be available experimentally, in order to get a deeper…
We calculate the dynamic effective electron-electron interaction potential for a low density disordered two-dimensional electron gas. The disordered response function is used to calculate the effective potential where the scattering rate is…
This paper derives and demonstrates a new, purely density-based ab initio approach for calculation of the energies and properties of many-electron systems. It is based upon the discovery of relationships that govern the "mechanics" of the…
We investigate one dimensional tight binding model in the presence of a correlated binary disorder. The disorder is due to the interaction of particles with heavy immobile other species. Off-diagonal disorder is created by means of a fast…
A ring-shaped carbon allotrope was recently synthesized for the first time, reinvigorating theoretical interest in this class of molecules. The dual $\pi$ structure of these molecules allows for the possibility of novel electronic…
Chemical reactions involve the movement of charges, and this work presents a mathematical model for describing chemical reactions in electrolytes. The model is developed using an energy variational method that aligns with classical…
Molecular wires (MW) are the fundamental building blocks for molecular electronic devices. They consist of a molecular unit connected to two continuum reservoirs of electrons (usually metallic leads). We rely on Landauer theory as the basis…
The influence of strong internal forces on photon-assisted scattering and on the displacement mechanism of magnetoconductivity oscillations in a two-dimensional (2D) electron gas is theoretically studied. The theory is applied to the highly…
An approximate method to quantify the magnitude of the two-nucleon (2N) and three-nucleon (3N) short-range correlations (SRC) and their mass dependence is proposed. The proposed method relies on the concept of the "universality" or "local…