Related papers: Scalable Quantum-Classical DFT Embedding for NISQ …
Quantum simulation has the potential to be an indispensable technique for the investigation of non-perturbative phenomena in strongly-interacting quantum field theories (QFTs). In the modern quantum era, with Noisy Intermediate Scale…
Quantum chemistry simulations that accurately predict the properties of materials are among the most highly anticipated applications of quantum computing. It is widely believed that simulations running on quantum computers will allow for…
In the era of noisy intermediate scale quantum (NISQ) hardware, digital quantum computers are limited to shallow circuits on the order of a thousand layers due to system noise and qubit decoherence. Thus, every step of a simulation must be…
Orbital-free density functional theory (OFDFT) is a quantum chemistry formulation that has a lower cost scaling than the prevailing Kohn-Sham DFT, which is increasingly desired for contemporary molecular research. However, its accuracy is…
Simulating entangled atoms is a prerequisite to modeling quantum materials and remains an outstanding challenge for theory. I introduce a correlated wavefunction approach capable of simulating large entangled systems, and demonstrate its…
Quantum computers have the potential to simulate chemical systems beyond the capability of classical computers. Recent developments in hybrid quantum-classical approaches enable the determinations of the ground or low energy states of…
Quantum computing applications in the noisy intermediate-scale quantum (NISQ) era require algorithms that can generate shallower circuits feasible for today's quantum systems. This is particularly challenging for quantum chemistry…
Linear scaling density functional theory approaches to electronic structure are often based on the tendency of electrons to localize even in large atomic and molecular systems. However, in many cases of actual interest, for example in…
By adopting a divide-and-conquer strategy, subsystem-DFT (sDFT) can dramatically reduce the computational cost of large-scale electronic structure calculations. The key ingredients of sDFT are the nonadditive kinetic energy and…
Machine learning (ML) plays an important role in quantum chemistry, providing fast-to-evaluate predictive models for various properties of molecules. However, most existing ML models for molecular electronic properties use density…
Quantum computers hold immense potential in the field of chemistry, ushering new frontiers to solve complex many body problems that are beyond the reach of classical computers. However, noise in the current quantum hardware limits their…
We have developed and implemented a new quantum molecular dynamics approximation that allows fast and accurate simulations of dense plasmas from cold to hot conditions. The method is based on a carefully designed orbital-free implementation…
Quantum effects play a significant role in nanometric plasmonic devices, such as small metal clusters and metallic nanoshells. For structures containing a large number of electrons, ab-initio methods such as the time-dependent density…
One of the most promising techniques used for studying the electronic properties of materials is based on Density Functional Theory (DFT) approach and its extensions. DFT has been widely applied in traditional solid state physics problems…
Combining classical density functional theory (cDFT) with quantum mechanics (QM) methods offers a computationally efficient alternative to traditional QM/molecular mechanics (MM) approaches for modeling mixed quantum-classical systems at…
We formulate and analyze in detail the ground state quantum electrodynamical density functional theory (QEDFT) for a generalized Dicke model describing a collection of $N$ tight-binding dimers minimally coupled to a cavity photon mode. This…
Quantum computers can exploit a Hilbert space whose dimension increases exponentially with the number of qubits. In experiment, quantum supremacy has recently been achieved by the Google team by using a noisy intermediate-scale quantum…
A quantitative description of the excited electronic states of point defects and impurities is crucial for understanding materials properties, and possible applications of defects in quantum technologies. This is a considerable challenge…
Although near-term quantum computing devices are still limited by the quantity and quality of qubits in the so-called NISQ era, quantum computational advantage has been experimentally demonstrated. Moreover, hybrid architectures of quantum…
Density functional theory (DFT) embedding provides a formally exact framework for interfacing correlated wave-function theory (WFT) methods with lower-level descriptions of electronic structure. Here, we report techniques to improve the…