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Accurately modeling chemical reactions at the atomistic level requires high-level electronic structure theory due to the presence of unpaired electrons and the need to properly describe bond breaking and making energetics. Commonly used…
Energy spectra, spin configurations, and entanglement characteristics of a system of four electrons in lateral double quantum dots are investigated using exact diagonalization (EXD), as a function of interdot separation, applied magnetic…
Wavefunctions restricted to electron pair states are promising models for strongly-correlated systems. Specifically, the pair Coupled Cluster Doubles (pCCD) ansatz allows us to accurately describe bond dissociation processes and…
We present benchmark integrated and differential cross-sections for electron collisions with H$_2$ using two different theoretical approaches, namely, the R-matrix and molecular convergent close-coupling (MCCC). This is similar to…
We investigated resonant multiphoton excitation of high-angular-momentum planetary states of the strontium atom, a quasi-three-body Coulomb system, both experimentally and theoretically. A series of highly doubly excited electronic states…
An interesting physical process has been unveiled: dynamical core excitation during a breakup reaction of loosely bound $core+N$ systems. These reactions are typically used to extract spectroscopic information and/or astrophysical…
We study in this paper the efficiency of different two-photon states of light to induce the simultaneous excitation of two atoms of different kinds when the sum of the energies of the two photons matches the sum of the energies of the two…
Quantum applications of solid state systems base upon generation and control of coherent electronic excitations. Prominent examples are exciton states in semiconductors excitable by photons. The high oscillator strength of electric-dipole…
Processes mediated by two virtual low-energy photons contribute quite significantly to the energy of hydrogenic S states. The corresponding level shift is of the order of (alpha/pi)^2 (Zalpha)^6 m_e c^2 and may be ascribed to a two-loop…
Excitation energy transfer (EET) in an organic/inorganic nanohybrid system, composed of a single \textit{para}-sexiphenyl (6P) molecule physisorbed on a finite-sized MoS$_2$ nanoflake, is investigated theoretically. % The electronic…
We propose a non-iterative, post hoc correction to the unitary coupled cluster theory with single, double, and triple excitations (UCCSDT) ansatz, which considers the leading-order effects of neglected quadruple excitations. We present two…
The simulation of molecular electronic structure is an important application of quantum devices. Recently, it has been shown that quantum devices can be effectively combined with classical supercomputing centers in the context of the…
Time-dependent response theories are foundational to the development of algorithms that determine quantum properties of electronic excited states of molecules and periodic systems. They are employed in wave-function, density-functional, and…
The concept of modifying molecular dynamics in strongly coupled exciton-polariton systems is an emerging topic in photonics due to its potential to produce customized chemical systems with tailored photophysical properties. However, before…
Fully polarizable QM/MM approach based on fluctuating charges and fluctuating dipoles, named QM/FQF{\mu} (J. Chem. Theory Comput. 2019, 15 2233-2245), is extended to the calculation of vertical excitation energies of solvated molecular…
Understanding the electrical double layer (EDL), i.e, the distribution of electrolyte at an electrified interface, in concentrated electrolytes is important for various technologies, such as supercapacitors, batteries and electrocatalysis.…
The cluster expansion method is applied to electronic excitations and a set of effective cluster density of states (ECDOS) are defined, analogous to effective cluster interactions (ECI). The ECDOS are used to generate alloy thermodynamic…
We investigate the convergence of coupled-cluster correlation energies and related quantities with respect to the employed basis set size for the uniform electron gas to gain a better understanding of the basis set incompleteness error. To…
A variety of open quantum networks are currently under intense examination to model energy transport in photosynthetic systems. Here we study the coherent transfer of a quantum excitation over a network incoherently coupled with a…
Highly accurate quantum electron dynamics calculations demonstrate that energy can be efficiently transferred between quantum dots. Specifically, in a double quantum dot an incoming electron is captured by one dot and the excess energy is…