Related papers: Solving the electronic structure problem for over …

During the last 3 years, our group has investigated extensively the complexation mechanism between neutral-polyelectrolyte block copolymers with oppositely charged species. These species are surfactant micelles, multivalent counterions and…

Phosphorus atoms in silicon are an outstanding platform for quantum computing as their nuclear spins exhibit coherence time over seconds. By placing multiple phosphorus atoms within a radius of a few nanometers, they couple via the…

We report on a theoretical derivation of the electronic dielectric response of semiconductor nanocrystals using a tight-binding framework. Extending to the nanoscale the Hanke and Sham approach [Phys. Rev. B 12, 4501 (1975)] developed for…

Deciphering the three-dimensional atomic structure of solid-solid interfaces in core-shell nanomaterials is the key to understand their remarkable catalytical, optical and electronic properties. Here, we probe the three-dimensional atomic…

A major challenge in creating a quantum computer is to find a quantum system that can be used to implement the qubits. For this purpose, deep centers are prominent candidates, and ab initio calculations are one of the most important tools…

Designing molecular organic semiconductors with distinct frontier orbitals is key for the development of devices with desirable properties. Generating defined organic nanostructures with atomic precision can be accomplished by on-surface…

Our recent studies on Co-clusters embedded in various matrices reveal that the co-deposition technique (simultaneous deposition of two beams : one for the pre-formed clusters and one for the matrix atoms) is a powerful tool to prepare…

The coherence of quantum systems is crucial to quantum information processing. While it has been demonstrated that superconducting qubits can process quantum information at microelectronics rates, it remains a challenge to preserve the…

Materials with optimized band gap are needed in many specialized applications. In this work, we demonstrate that Hellmann-Feynman forces associated with the gap states can be used to find atomic coordinates with a desired electronic density…

The computation of electronic structure properties at the quantum level is a crucial aspect of modern physics research. However, conventional methods can be computationally demanding for larger, more complex systems. To address this issue,…

In this paper, we investigate the energy minimization model of the ensemble Kohn-Sham density functional theory for metallic systems, in which a pseudo-eigenvalue matrix and a general smearing approach are involved. We study the invariance…

Quantum error correction (QEC) is believed to be essential for the realization of large-scale quantum computers. However, due to the complexity of operating on the encoded `logical' qubits, understanding the physical principles for building…

Motivated by contradicting reports in the literature, we have investigated the structural stability of tungsten nanoparticles using density functional theory calculations. The comparison of BCC, FCC, A15, disordered, and icosahedral…

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…

In this work we investigate methods to improve the efficiency and scalability of quantum algorithms for quantum chemistry applications. We propose a transformation of the electronic structure Hamiltonian in the second quantization framework…

Quantum computers promise to revolutionize our ability to simulate molecules, and cloud-based hardware is becoming increasingly accessible to a wide body of researchers. Algorithms such as Quantum Phase Estimation and the Variational…

We review our recently developed methods for large-scale electronic structure calculations, both in one-electron theory and many-electron theory. The method are based on the density matrix representation, together with the Wannier state…

We point out that although a litany of studies have been published on atoms in hard-wall confinement, they have not been systematic or have not used robust numerical methods. We report a methodical study of atoms in hard-wall confinement…

We develop a method in which the electronic densities of small fragments determined by Kohn-Sham density functional theory (DFT) are embedded using stochastic DFT to form the exact density of the full system. The new method preserves the…

One-dimensional NMR spectroscopy is one of the most widely used techniques for the characterization of organic compounds and natural products. For molecules with up to 36 non-hydrogen atoms, the number of possible structures has been…