Related papers: Quantum Computational Quantification of Protein-Li…

The rapid expansion of biomolecular datasets presents significant challenges for computational biology. Quantum computing emerges as a promising solution to address these complexities. This study introduces a novel quantum framework for…

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…

Accurately capturing electron correlation in large-scale molecular systems remains one of the foremost challenges in quantum chemistry and a primary driver for the development of quantum algorithms. Classical configuration-interaction…

Variational quantum algorithms on bosonic quantum processors are an emerging paradigm for quantum chemistry calculations, exploiting the natural alignment between molecular structure and harmonic oscillator-based hardware. We introduce the…

Computing ground-state properties of molecules is a promising application for quantum computers operating in concert with classical high-performance computing resources. Quantum embedding methods are a family of algorithms particularly…

We present a hardware-efficient optimization scheme for quantum chemistry calculations, utilizing the Sampled Quantum Diagonalization (SQD) method. Our algorithm, optimized SQD (SQDOpt), combines the classical Davidson method technique with…

A central problem in biophysics and computational drug design is accurate modeling of biomolecules. The current molecular dynamics simulation methods can answer how a molecule inhibits a cancerous cell signaling pathway, or the role of…

We perform a systematic investigation of variational forms (wave function Ans\"atze), to determine the ground state energies and properties of two-dimensional model fermionic systems on triangular lattices (with and without periodic…

Quantum embedding is a fundamental prerequisite for applying quantum machine learning techniques to classical data, and has substantial impacts on performance outcomes. In this study, we present Neural Quantum Embedding (NQE), a method that…

AlphaFold has achieved groundbreaking advancements in protein structure prediction, exerting profound influence across biology, medicine, and drug discovery. However, its reliance on multiple sequence alignment (MSA) is inherently…

We explore the potential application of quantum annealing to address the protein structure problem. To this end, we compare several proposed ab initio protein folding models for quantum computers and analyze their scaling and performance…

Accounting for nuclear quantum effects (NQEs) can significantly alter material properties at finite temperatures. Atomic modeling using the path-integral molecular dynamics (PIMD) method can fully account for such effects, but requires…

For noisy intermediate-scale quantum (NISQ) devices only a moderate number of qubits with a limited coherence is available thus enabling only shallow circuits and a few time evolution steps in the currently performed quantum computations.…

This paper addresses the practical aspects of quantum algorithms used in numerical integration, specifically their implementation on Noisy Intermediate-Scale Quantum (NISQ) devices. Quantum algorithms for numerical integration utilize…

Accurate determination of ground-state energies for molecules remains a challenge in quantum chemistry and a cornerstone for progress in fields such as drug discovery and materials design. The Variational Quantum Eigensolver (VQE)…

Quantum computers hold great promise for accelerating computationally challenging algorithms on noisy intermediate-scale quantum (NISQ) devices in the upcoming years. Much attention of the current research is directed to algorithmic…

Variational quantum algorithms (VQAs) are increasingly being applied in simulations of strongly-bound (covalently bonded) systems using full molecular orbital basis representations. The application of quantum computers to the weakly-bound…

We develop a resource efficient step-merged quantum imaginary time evolution approach (smQITE) to solve for the ground state of a Hamiltonian on quantum computers. This heuristic method features a fixed shallow quantum circuit depth along…

Accurately and efficiently predicting the equilibrium geometries of large molecules remains a central challenge in quantum computational chemistry, even with hybrid quantum-classical algorithms. Two major obstacles hinder progress: the…

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…