Related papers: An Application of Transfer Hamiltonian Quantum Mec…
We introduce machine learning models of quantum mechanical observables of atoms in molecules. Instant out-of-sample predictions for proton and carbon nuclear chemical shifts, atomic core level excitations, and forces on atoms reach…
Quantum Tunneling is ubiquitous across different fields, from quantum chemical reactions, and magnetic materials to quantum simulators and quantum computers. While simulating the real-time quantum dynamics of tunneling is infeasible for…
We introduce a protocol for the fast simulation of $n$-dimensional quantum systems on $n$-qubit quantum computers with tunable couplings. A mapping is given between the control parameters of the quantum computer and the matrix elements of…
Simulating quantum many-body systems is believed to be one of the most promising applications of near-term noisy quantum computers. However, in the near term, system size limitation will remain a severe barrier for applications in materials…
Thermodynamics of dissipative quantum systems with double-well potentials is studied by the path-integral Monte Carlo (PIMC) method without truncation to the two-state model. For efficient simulation at low temperatures, we develop a new…
In this chapter we focus first on the theoretical methods and relevant computational approaches to calculate the electronic structure of atoms, molecules, and clusters containing heavy elements for which relativistic effects become…
Spatiotemporally chaotic systems, such as the solutions of some nonlinear partial differential equations, are dynamical systems that evolve toward a lower dimensional manifold. This manifold has an intricate geometry with heterogeneous…
Special stochastic representation of the wave function in Quantum Mechanics (QM), based on soliton realization of extended particles, is suggested with the aim to model quantum states via classical computer. Entangled solitons construction…
The numerical emulation of quantum physics and quantum chemistry often involves an intractable number of degrees of freedom and admits no known approximation in general form. In practice, representing quantum-mechanical states using…
Corrosion presents a major challenge to the longevity and reliability of products across various industries, particularly in the aerospace sector. Corrosion arises from chemical processes occurring on an atomistic scale, which lead to…
A key objective of computational solid state physics is to predict electronic properties of periodic materials. However, electronic structure simulations based on density functional theory fail to predict experimental results if…
We report a novel hybrid method of simultaneous atomistic simulation of solids in critical regions (contacts surfaces, cracks areas, etc.), along with continuum modeling of other parts. The continuum is treated in terms of quasi-atoms of…
The Fermi-Hubbard model, a fundamental framework for studying strongly correlated phenomena could significantly benefit from quantum simulations when exploring non-trivial settings. However, simulating this problem requires twice as many…
Bosonic quantum conversion systems can be modeled by many-particle single-mode Hamiltonians describing a conversion of $n$ molecules of type A into $m$ molecules of type B and vice versa. These Hamiltonians are analyzed in terms of…
Nanoscale engineered spin systems, ranging from spins on surfaces to nanographenes, provide flexible platforms to realize entangled quantum magnets from a bottom up approach. However, assessing the quantum many-body Hamiltonian realized in…
Applications of quantum simulation algorithms to obtain electronic energies of molecules on noisy intermediate-scale quantum (NISQ) devices require careful consideration of resources describing the complex electron correlation effects. In…
Quantum simulation presents itself as one of the biggest advantages of developing quantum computers. Simulating a quantum system classically is almost impossible beyond a certain system size whereas a controllable quantum system inherently…
Simulations of collisions of fundamental particles on a quantum computer are expected to have an exponential advantage over classical methods and promise to enhance searches for new physics. Furthermore, scattering in scalar field theory…
In this contribution, pursuing our research program extending the atoms in molecules analysis into unorthodox domains, another key ingredient of the two-component quantum theory of atoms in molecules (TC-QTAIM) namely, the theory of…
We present a quantum algorithm based on repeated measurement to solve initial-value problems for nonlinear ordinary differential equations (ODEs), which may be generated from partial differential equations in plasma physics. We map a…