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Metastable polymorphs often result from the interplay between thermodynamics and kinetics. Despite advances in predictive synthesis for solution-based techniques, there remains a lack of methods to design solid-state reactions targeting…
We use molecular simulation to construct equilibrium phase diagrams for two recently introduced model materials with isotropic, soft-repulsive pair interactions designed to favor diamond and simple cubic lattice ground states, respectively,…
We report ground- and excited-state dipole moments and oscillator strengths (computed in different ``gauges'' or representations) of full configuration interaction (FCI) quality using the selected configuration interaction method known as…
The pair coupled cluster doubles (pCCD) method (where the excitation manifold is restricted to electron pairs) has a series of interesting features. Among others, it provides ground-state energies very close to what is obtained with…
The behaviour of many real-world phenomena can be modelled by nonlinear dynamical systems whereby a latent system state is observed through a filter. We are interested in interacting subsystems of this form, which we model by a set of…
Recent work from our research group has demonstrated that symmetry-projected Hartree--Fock (HF) methods provide a compact representation of molecular ground state wavefunctions based on a superposition of non-orthogonal Slater determinants.…
Systems of dynamical interactions between competing species can be used to model many complex systems, and can be mathematically described by {\em random} networks. Understanding how patterns of activity arise in such systems is important…
Simulating chemical reactions is a central challenge in computational chemistry, characterized by an uneven difficulty profile: while equilibrium reactant and product geometries are often classically tractable, intermediate transition…
In the construction of diabatic vibronic Hamiltonians for quantum dynamics in the excited-state manifold of molecules, the coupling constants are often extracted solely from information on the excited-state energies. Here, a new protocol is…
Elastic structures can be designed to exhibit precise, complex, and exotic functions. While recent work has focused on the quasistatic limit governed by force balance, the mechanics at a finite driving rate are governed by Newton's…
Non-active disordered solids feature quasilocalized excitations that control plasticity, similar to crystal lattice defects, and these excitations can be identified via harmonic or anharmonic analyses of the potential energy landscape. Here…
We show that, in certain circumstances, exact excitation energies appear as locally site-independent (or flat) modes if one records the excitation spectrum of the effective Hamiltonian while sweeping through the lattice in the variational…
We show that, even for extremely stiff systems, explicit integration may compete in both accuracy and speed with implicit methods if algebraic methods are used to stabilize the numerical integration. The required stabilizing algebra depends…
We study the time and space resolved dynamics of a qubit with an Ohmic coupling to propagating 1D photons, from weak coupling to the ultrastrong coupling regime. A nonperturbative study based on Matrix Product States (MPS) shows the…
We propose protocols to prepare highly excited energy eigenstates of a trapped ion in a harmonic trap which do not require laser pulses to induce transitions among internal levels. Instead the protocols rely on smoothly deforming the…
Bipartite entanglement entropies are calculated for the ground state of the two-excitation subspace in a two-site coupled cavity model. Each region in the phase diagram (atomic insulator, polaritonic insulator, photonic superfluid, and…
In quantum chemistry, obtaining a system's mean-field solution and incorporating electron correlation in a post Hartree-Fock (HF) manner comprise one of the standard protocols for ground-state calculations. In principle, this scheme can…
We study the interaction of a ground state with a class of trapping potentials. We track the precise asymptotic behavior of the solution if the interaction is weak, either because the ground state moves away from the potential or is very…
A method of exciting coherent spatial modes of Bose-condensed trapped atoms is considered. The method is based on the resonance modulation of the trapping potential. The population dynamics of coherent modes is analysed. The method makes it…
We propose a new procedure to monitor and forecast the onset of transitions in high dimensional complex systems. We describe our procedure by an application to the Tangled Nature model of evolutionary ecology. The quasi-stable…