相关论文: Quantum Many-Body Simulations of Catalytic Metal S…
Metal Organic Frameworks (MOFs) are promising materials to help mitigate the effects of global warming by selectively absorbing $\text{CO}_{2}$ for direct capture. Accurate quantum chemistry simulations are a useful tool to help select and…
Quantum Monte Carlo (QMC) is an advanced simulation methodology for studies of manybody quantum systems. In this review, we focus on the electronic structure QMC, i.e., methods relevant for systems described by the electron-ion…
Quantum computing has emerged as a promising platform for simulating strongly correlated systems in chemistry, for which the standard quantum chemistry methods are either qualitatively inaccurate or too expensive. However, due to the…
Quantum computers hold promise to enable efficient simulations of the properties of molecules and materials; however, at present they only permit ab initio calculations of a few atoms, due to a limited number of qubits. In order to harness…
Direct air capture of Carbon Dioxide is a technical solution that does not rely on natural processes to capture CO2 from the atmosphere. In DAC, the filter material is designed to specifically bind CO2 molecules. Hence a high-capacity…
Quantum computing has shown great potential in various quantum chemical applications such as drug discovery, material design, and catalyst optimization. Although significant progress has been made in quantum simulation of simple molecules,…
In the near future, material and drug design may be aided by quantum computer assisted simulations. These have the potential to target chemical systems intractable by the most powerful classical computers. However, the resources offered by…
Focused electron beam induced deposition (FEBID) is a powerful technique for 3D-printing of complex nanodevices. However, for resolutions below 10 nm, it struggles to control size, morphology and composition of the structures, due to a lack…
We demonstrate the existence of different density-density functionals designed to retain selected properties of the many-body ground state in a non-interacting solution starting from the standard density functional theory ground state. We…
We present a formalism for coupling a density functional theory-based quantum simulation to a classical simulation for the treatment of simple metallic systems. The formalism is applicable to multiscale simulations in which the part of the…
Owing to the computational complexity of electronic structure algorithms running on classical digital computers, the range of molecular systems amenable to simulation remains tightly circumscribed even after many decades of work. Quantum…
We report a new Quantum Mechanical/Molecular Dynamics (QM/MD) simulation loop to model the coupling between the electron and atom dynamics in solid/liquid interfacial systems. The method can describe simultaneously both the quantum…
Quantum computers have the potential to advance material design and drug discovery by performing costly electronic structure calculations. A critical aspect of this application requires optimizing the limited resources of the quantum…
Carbon capture is vital for decarbonizing heavy industries such as steel and chemicals. Metal-organic frameworks (MOFs), with their high surface area and structural tunability, are promising materials for CO2 capture. This study focuses on…
Quantum embedding theories are promising approaches to investigate strongly-correlated electronic states of active regions of large-scale molecular or condensed systems. Notable examples are spin defects in semiconductors and insulators. We…
Quantum computers (QC) could harbor the potential to significantly advance materials simulations, particularly at the atomistic scale involving strongly correlated fermionic systems where an accurate description of quantum many-body effects…
Quantum nanosystems involve the coupled dynamics of fermions or bosons across multiple scales in space and time. Examples include quantum dots, superconducting or magnetic nanoparticles, molecular wires, and graphene nanoribbons. The number…
A multiscale QM/classical approach is presented, that is able to model the optical properties of complex nanostructures composed of a molecular system adsorbed on metal nanoparticles. The latter are described by a combined…
This study is motivated by the need to develop an efficient numerical model to simulate non-uniform interfacial degradation of reinforcing steel in concrete in an accelerated corrosion setup. In this study, a multi physics finite element…
By partitioning the electron density into subsystem contributions, the Frozen Density Embedding (FDE) formulation of subsystem DFT has recently emerged as a powerful tool for reducing the computational scaling of Kohn--Sham DFT. To date,…