The theoretical and computation activities at CNR-NANO cover a wide set of subjects, ranging from quantum and low dimensional systems to biophysics and soft matter, from research on energy and environment to devices and functional materials. Transverse activities are dedicated to the development of theoretical methods and their implementation in community codes, and to the exploitation of quantum computing for the study of chemistry and materials.

See also: HPC@Nano, Quantum@Nano. 

Quantum and low-dimensional systems host electronic interactions controlled by quantum confinement, dielectric environment, charge doping, and application of stress and pressure. We focus on studying (1) electronic properties and fundamental excitations in strongly correlated systems, (2) quantum transport and coherent dynamics in nanostructures, (3) exotic phases of many-body matter, such as excitonic insulators and strongly correlated systems.

Energy and Environment research deals with (1) the ab initio and multiscale study of structural and chemical properties of low-dimensional materials as elements of super-capacitors, batteries or other devices for extraction and storage of energy or hydrogen; (2) the accurate description of the electronic and optical properties of complex interfaces, materials, or supramolecular systems, possibly including realistic electrochemical conditions, that operate in batteries or in other energy conversion (photovoltaic) and storage devices.

Devices and functional materials. Advanced simulations are applied to the ab initio description of electronic, optical, and magnetic properties of functional materials, including:

(1) the response of these systems to the perturbations underlying the operation of optoelectronic, photocatalytic, and photovoltaic devices;

(2) the interaction of molecules with surfaces and the magnetic coupling of spin molecular interfaces focusing on spintronic;

(3) artificially structured 2D materials, known as metasurfaces, capable of operating on electromagnetic degrees of freedom.

Advanced methods and software research deals with the developments of theoretical frameworks, numerical methodologies, and scientific software, to be used to study condensed matter systems from first principles. Examples include formal aspects of DFT-based methods; real-time quantum chemistry approaches formolecular nanoplasmonics; advanced algorithms for excited states using many-body perturbation theory (GW, BSE). Activities are also supported by the MaX Centre of Excellence.

Quantum computing. Focusing on quantum chemistry and correlated materials science as possible breakthrough applications, we use QC cloud devices to: (1) compute the band-structure of periodic crystals; (2) compute the total energy of molecules with metal centers; (3) identify phase stability of materials; (4) solve spin Hamiltonians to characterize the physics of novel quantum hardware; (5) solve computational biology problems by quantum machine learning. Along the way, we develop hybrid algorithms and classical/quantum software interfaces.