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Solving challenging problems in quantum chemistry is one of the most promising applications of quantum computers. Within the quantum algorithms proposed for problems in excited state quantum chemistry, subspace-based quantum algorithms,…
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…
Cardiac electrophysiology (CEP) simulations are increasingly used for understanding cardiac arrhythmias and guiding clinical decisions. However, these simulations typically require high-performance computing resources with numerous CPU…
Determining the spectrum and wave functions of excited states of a system is crucial in quantum physics and chemistry. Low-depth quantum algorithms, such as the Variational Quantum Eigensolver (VQE) and its variants, can be used to…
The description of excited state dynamics in multichromophoric systems constitutes both a theoretical and experimental challenge in modern physical chemistry. An experimental protocol which can systematically characterize both coherent and…
BerkeleyGW is a massively parallel computational package for electron excited-state properties that is based on the many-body perturbation theory employing the ab initio GW and GW plus Bethe-Salpeter equation methodology. It can be used in…
The computation of excited states within the Complete Active Space Self-Consistent Field (CASSCF) framework remains a significant challenge in quantum chemistry, both theoretically and algorithmically. In this work, we extend the K\"ahler…
The essence of atomic structure theory, quantum chemistry, and computational materials science is solving the multi-electron stationary Schr\"odinger equation. The Quantum Monte Carlo-based neural network wave function method has surpassed…
Obtaining a thermodynamically accurate phase diagram through numerical calculations is a computationally expensive problem that is crucially important to understanding the complex phenomena of solid state physics, such as superconductivity.…
Due to the wide range of technical applications of actinide elements, a thorough understanding of their electronic structure could complement technological improvements in many different areas. Quantum computing could greatly aid in this…
Calculating excited states in chemistry is crucial to provide insight into photoinduced molecular behavior beyond the ground state, enabling innovations in spectroscopy, material sciences, and drug design. While several approaches have been…
We show that the recently developed phaseless auxiliary-field quantum Monte Carlo (AFQMC) method can be used to study excited states, providing an alternative to standard quantum chemistry methods. The phaseless AFQMC approach, whose…
We introduce a novel computational framework for excited-states molecular quantum dynamics simulations driven by quantum computing-based electronic-structure calculations. This framework leverages the fewest-switches surface-hopping method…
We have developed a multi-GPU version of the quasiparticle self-consistent $GW$ (QSGW), a cutting-edge method for describing electronic excitations in a first-principles approach. While the QSGW calculation algorithm is inherently…
Time-dependent response theories are foundational to the development of algorithms that determine quantum properties of electronic excited states of molecules and periodic systems. They are employed in wave-function, density-functional, and…
Quantum systems in excited states are attracting significant interest with the advent of noisy intermediate scale quantum (NISQ) devices. While ground states of small molecular systems are typically explored using hybrid variational…
Quantum chemistry simulations offer a cost-effective way for computational design of BODIPY photosensitizers with potential use in photodynamic therapy (PDT). However, accurate predictions of photophysical properties, such as excitation…
Calculating ground and excited states is an exciting prospect for near-term quantum computing applications, and accurate and efficient algorithms are needed to assess viable directions. We develop an excited state approach based on the…
The computation of excited states in strongly interacting quantum many-body systems is of fundamental importance. Yet, it is notoriously challenging due to the exponential scaling of the Hilbert space dimension with the system size. Here,…
Quasiparticle self-consistent many-body perturbation theory (MBPT) methods that update both eigenvalues and eigenvectors can calculate the excited-state properties of molecular systems without depending on the choice of starting points.…