Related papers: Automatic code generation enables nuclear gradient…
Differentiable programming is revolutionizing computational science by enabling automatic differentiation (AD) of numerical simulations. While first-order gradients are well-established, second-order derivatives (Hessians) for implicit…
Full Configuration Interaction Quantum Monte Carlo (FCIQMC) has been effectively applied to very large configuration interaction (CI) problems, and was recently adapted for use as an active space solver and combined with orbital…
We develop a neutrino transfer code for core-collapse simulations, that directly solves the multidimensional Boltzmann equations in full general relativity. We employ the discrete ordinate method, which discretizes the six dimensional phase…
We present a new massively parallel code for N-body and cosmological hydrodynamical simulations of modified gravity models. The code employs a multigrid-accelerated Newton-Gauss-Seidel relaxation solver on an adaptive mesh to efficiently…
We study finite-temperature $P$-form $\mathbb Z_N$ homological codes via an exact finite-Trotter quantum-to-classical map to a $(d+1)$-dimensional spacetime model with electric and magnetic topological background charges. The resulting…
Unbiased stochastic sampling of the one- and two-body reduced density matrices is achieved in full configuration interaction quantum Monte Carlo with the introduction of a second, "replica" ensemble of walkers, whose population evolves in…
We develop a machine-learning method for coarse-graining condensed-phase molecular systems using anisotropic particles. The method extends currently available high-dimensional neural network potentials by addressing molecular anisotropy. We…
Gate model quantum computers promise to solve currently intractable computational problems if they can be operated at scale with long coherence times and high fidelity logic. Neutral atom hyperfine qubits provide inherent scalability due to…
Determination of atomic structures is a key challenge in the fields of computational physics and materials science, as a large variety of mechanical, chemical, electronic, and optical properties depend sensitively on structure. Here, we…
The Quark--Meson--Coupling (QMC) model self-consistently relates the dynamics of the internal quark structure of a hadron to the relativistic mean fields arising in nuclear matter. It offers a natural explanation to some open questions in…
The self-energy embedding theory (SEET), in which the active space self-energy is embedded in the self-energy obtained from a perturbative method treating the non-local correlation effects, was recently developed in our group. In SEET the…
We develop an alternative formulation in the energy-domain to calculate the second order M{\o}ller-Plesset (MP2) perturbation energies. The approach is based on repeatedly choosing four random energies using a non-separable guiding…
Calculating perturbation response properties of materials from first principles provides a vital link between theory and experiment, but is bottlenecked by the high computational cost. Here a general framework is proposed to perform density…
We present a second-order N-electron valence state perturbation theory (NEVPT2) based on a density matrix renormalization group (DMRG) reference wave function that exploits a Cholesky decomposition of the two-electron repulsion integrals…
Accurately modeling photochemical reactions is difficult due to the presence of conical intersections and locally avoided crossings as well as the inherently multiconfigurational character of excited states. As such, one needs a multi-state…
We present two efficient and intruder-free methods for treating dynamic correlation on top of general multi-configuration reference wave functions---including such as obtained by the density matrix renormalization group (DMRG) with large…
We study the free field realization of the two-dimensional osp(1|2) current algebra. We consider the case in which the level of the affine osp(1|2) symmetry is a positive integer. Using the Coulomb gas technique we obtain integral…
While the success of density functional theory (DFT) has led to its use in a wide variety of fields such as physics, chemistry, materials science and biochemistry, it has long been recognised that conventional methods are very inefficient…
Many programmers, when they encounter an error, would like to have the benefit of automatic fix suggestions---as long as they are, most of the time, adequate. Initial research in this direction has generally limited itself to specific…
We show the applicability of the Cartan decomposition of Lie algebras to quantum circuits. This approach can be used to synthesize circuits that can efficiently implement any desired unitary operation. Our method finds explicit quantum…