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This review presents a thermodynamic perspective on quantum coupled transport processes in nanoscale systems. Our analysis is formulated within the framework of entropy production rate, the central quantity governing non-equilibrium…
To harness the power of quantum computing (QC) in the near future, tight and efficient integration of QC with high performance computing (HPC) infrastructure (both on the software (SW) and the hardware (HW) level) is crucial. This paper…
An analysis of the network defined by the potential energy minima of multi-atomic systems and their connectivity via reaction pathways that go through transition states allows to understand important characteristics like thermodynamic,…
For quantum information processing (QIP) with trapped ions, the isotope 43Ca+ offers the combined advantages of a quantum memory with long coherence time, a high fidelity read out and the possibility of performing two qubit gates on a…
We propose a novel type of quantum heat engine based on the ultrafast dynamical control of the magnetic properties of a nano-scale working body. The working principle relies on nonlinear phononics, an example for dynamical materials design.…
Quantum chemistry is a promising application in the era of quantum computing since the unique effects of quantum mechanics that take exponential growing resources to simulate classically are controllable on quantum computers. Fermionic…
An accurate description of electron correlation is one of the most challenging problems in quantum chemistry. The exact electron correlation can be obtained by means of full configuration interaction (FCI). A simple strategy for…
Quadratic unconstrained binary optimization (QUBO) is the standard interface to quantum annealers, yet a single constrained task admits many QUBO encodings whose penalty choices reshape the energy landscape experienced by hardware. We study…
We present a computational platform for modeling chemical reactions in complex molecular environments, focused on ligand-protein binding in drug discovery. The platform implements our new quantum-in-quantum-in-classical (QM/QM/MM)…
The treatment of quantum thermodynamic systems beyond weak coupling is of increasing relevance, yet extremely challenging. The evaluation of thermodynamic quantities in strong-coupling regimes requires a nonperturbative knowledge of the…
We present a novel "linear combination of atomic orbitals"-type of approximation, enabling accurate electronic structure calculations for systems of up to 20 or more electronically coupled quantum dots. Using realistic single quantum dot…
We report quantum chemistry calculations performed on superconducting quantum processors for a molecule exhibiting the half-M\"obius electronic topology originally introduced by Ron\v{c}evi\'c et al. Using SqDRIFT, a randomized sample-based…
The recently developed Projective Quantum Eigensolver (PQE) has been demonstrated as an elegant methodology to compute the ground state energy of molecular systems in Noisy Intermdiate Scale Quantum (NISQ) devices. The iterative…
We present a stable and systematically improvable quantum Monte Carlo (QMC) approach to calculating excited-state energies, which we implement using our fast randomized iteration method for the full configuration interaction problem…
The recent physical realisation of quantum computers with dozens to hundreds of noisy qubits has given birth to an intense search for useful applications of their unique capabilities. One area that has received particular attention is…
Recent developments in nanoscale experimental techniques made it possible to utilize single molecule junctions as devices for electronics and energy transfer with quantum coherence playing an important role in their thermoelectric…
Diazirines and diazo compounds are widely employed as photoreactive precursors for generating carbenes, key intermediates in chemical biology and materials science. However, computationally modeling their reaction pathways remains…
Developing high-performance materials is critical for diverse energy applications to increase efficiency, improve sustainability and reduce costs. Classical computational methods have enabled important breakthroughs in energy materials…
Accurately predicting protein structures from amino acid sequences remains a fundamental challenge in computational biology, with profound implications for understanding biological functions and enabling structure-based drug discovery.…
One of the most crucial steps in creating practical quantum computers is designing scalable and efficient superconducting qubits. Coherence times, connections between individual qubits, and reduction of environmental noise are critical…