Related papers: Topological and AIM analyses beyond the Born-Oppen…
We introduce a powerful Monte Carlo (MC) algorithm for the atomistic simulation of bulk models of oligo- and poly-thiophenes by redesigning MC moves originally developed for considerably simpler polymer structures and architectures, such as…
Preparing molecules at rest and in a highly pure quantum state is a long standing dream in chemistry and physics, so far achieved only for a select set of molecules in dedicated experimental setups. Here, a quantum-limited combination of…
Molecular dynamics (MD) simulations underpin modern computational drug discovery, materials science, and biochemistry. Recent machine learning models provide high-fidelity MD predictions without the need to repeatedly solve quantum…
Describing dynamics of a quantum system coupled to a complex many-body environment is a ubiquitous problem in quantum science. General non-Markovian environments are characterized by their influence matrix~(IM) -- a multi-time tensor…
Optical clocks based on ensembles of trapped ions offer the perspective of record frequency uncertainty with good short-term stability. Most suitable atomic species lack closed transitions for fast detection such that the clock signal has…
The study of highly charged electronic and muonic hydrogen-like ions, provides an intriguing way to probe the internal structure of their atomic nuclei. In this work, we use nuclear structure calculations to accurately calculate the…
Trapped atoms and ions are among the best controlled quantum systems which find widespread applications in quantum information, sensing and metrology. For molecules, however, a similar degree of control is currently lacking owing to their…
We present a quantum algorithmic framework for simulating phase-contrast transmission electron microscopy (CTEM) image formation using a fault-tolerant, gate-based quantum circuit model. The electron wavefield on an $N\times N$ grid is…
This PhD thesis explores the potential of quantum computing to address computational challenges in high-energy physics (HEP). As the Standard Model (SM) leaves key questions unanswered and no signs of new physics have emerged since the…
The accurate computational study of wavepacket nuclear dynamics is considered to be a classically intractable problem, particularly with increasing dimensions. Here we present two algorithms that, in conjunction with other methods developed…
The evolution of a quantum system is governed by the associated Hamiltonian. A system defined by a parameter-dependent Hamiltonian acquires a geometric phase when adiabatically evolved. Such an adiabatic evolution of a system having…
Mixed-quantum classical (MQC) methods for simulating the dynamics of molecules at metal surfaces have the potential to accurately and efficiently provide mechanistic insight into reactive processes. Here, we introduce simple two-dimensional…
The method of many-body Green's functions is developed for arbitrary systems of electrons and nuclei starting from the full (beyond Born-Oppenheimer) Hamiltonian of Coulomb interactions and kinetic energies. The theory presented here…
One of the hallmarks of topological systems is the robust quantization of particle transport. It is the origin of the integer-valued quantum Hall conductivity and a potential tool for quantum information technology. Recent experiments on…
Quantum state tomography is an integral part of quantum computation and offers the starting point for the validation of various quantum devices. One of the central tasks in the field of state tomography is to reconstruct with high fidelity,…
Ultracold atoms in optical lattices are versatile testbeds to study and manipulate equilibrium and out-of-equilibrium aspects of quantum many-body systems whose behavior can be described by Hubbard-type Hamiltonians. In this paper, we…
Physics is living an era of unprecedented cross-fertilization among the different areas of science. In this perspective review, we discuss the manifold impact that ultracold-atom quantum technologies can have in fundamental and applied…
We present quantum algorithms, for Hamiltonians of linear combinations of local unitary operators, for Hamiltonian matrix-vector products and for preconditioning with the inverse of shifted reduced Hamiltonian operator that contributes to…
While historically many quantum mechanical simulations of molecular dynamics have relied on the Born-Oppenheimer approximation to separate electronic and nuclear behavior, recently a lot of interest has arisen towards quantum effects in…
We present an \textit{ab initio} auxiliary field quantum Monte Carlo method for studying the electronic structure of molecules, solids, and model Hamiltonians at finite temperature. The algorithm marries the \textit{ab initio} phaseless…