Related papers: Efficient evaluation of accuracy of molecular quan…
Quantum scattering calculations for all but low-dimensional systems at low energies must rely on approximations. All approximations introduce errors. The impact of these errors is often difficult to assess because they depend on the…
Quantum computational chemistry holds great promise for simulating molecular systems more efficiently than classical methods by leveraging quantum bits to represent molecular wavefunctions. However, current implementations face significant…
We develop a semi-classical method to simulate the motion of atoms in a dissipative optical lattice. Our method treats the internal states of the atom quantum mechanically, including all nonadiabatic couplings, while position and momentum…
By performing an ensemble of molecular dynamics simulations, the model-dependent ionisation state is computed for strongly interacting systems self-consistently. This is accomplished through a free energy minimisation framework based on the…
We introduce a quantum channel to model the dissipative dynamics resulting from the coupling between spin and motional degrees of freedom in chains of neutral atoms with Rydberg interactions. The quantum channel acts on the reduced spin…
We present a novel scheme for modelling quantum plasmas in the warm dense matter (WDM) regime via a hybrid smoothed particle hydrodynamic - molecular dynamic treatment, here referred to as 'Bohm SPH'. This treatment is founded upon Bohm's…
We analyze the stability of a quantum algorithm simulating the quantum dynamics of a system with different regimes, ranging from global chaos to integrability. We compare, in these different regimes, the behavior of the fidelity of quantum…
The new scheme employed (throughout the thermodynamic phase space), in the statistical thermodynamic investigation of classical systems, is extended to quantum systems. Quantum Nearest Neighbor Probability Density Functions are formulated…
In computer simulations, quantum delocalization of atomic nuclei can be modeled making use of the Path Integral (PI) formulation of quantum statistical mechanics. This approach, however, comes with a large computational cost. By restricting…
The development of a self-consistent thermodynamic theory of quantum systems is of fundamental importance for modern physics. Still, despite its essential role in quantum science and technology, there is no unifying formalism for…
It is known that a semi-classical analysis is not always adequate for atomtronics devices, but that a fully quantum analysis is often necessary to make reliable predictions. While small numbers of atoms at a small number of sites are…
A simple statistical model for the effects of dephasing on electron transport in one-dimensional quantum systems is introduced, which allows to adjust the degree of phase and momentum randomization independently. Hence, the model is able to…
We present a comprehensive end-to-end framework for simulating the real-time dynamics of chemical systems on a fault-tolerant quantum computer, incorporating both electronic and nuclear quantum degrees of freedom. An all-particle simulation…
In recent years, simulation methods based on the scaling of atomic potential functions, such as quasi-coarse-grained dynamics and coarse-grained dynamics, have shown promising results for modeling crystalline systems at multiple scales.…
Our understanding of the physics of biological molecules, such as proteins and DNA, is limited because the approximations we usually apply to model inert materials are not in general applicable to soft, chemically inhomogeneous systems. The…
We recently showed that the Dephasing Representation (DR) provides an efficient tool for computing ultrafast electronic spectra and that further acceleration is possible with cellularization [M. \v{S}ulc and J. Van\'i\v{c}ek, Mol. Phys.…
In many situations, one can approximate the behavior of a quantum system, i.e. a wave function subject to a partial differential equation, by effective classical equations which are ordinary differential equations. A general method and…
The characterization of the dynamics of quantum systems is a task of both fundamental and practical importance. A general class of methods which have been developed in quantum information theory to accomplish this task is known as quantum…
Variational algorithms have particular relevance for near-term quantum computers but require non-trivial parameter optimisations. Here we propose Analytic Descent: Given that the energy landscape must have a certain simple form in the local…
We develop dynamical non-Markovian description of quantum computing in weak coupling limit, in lowest order approximation. We show that long range memory of quantum reservoir produces strong interrelation between structure of noise and…