New model predicts molecular wavefunctions and densities with unprecedented accuracy.
arXiv research
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New moving average adapts weight dynamically based on polynomial and wavefunction.
Enhanced VMC methods improve neural wavefunction training.
New model accurately predicts chemical bond breaking.
Machine learning advances chemistry and materials science by enabling large-scale exploration of chemical space based on quantum chemical calculations. While these models supply fast and accurate predictions of atomistic chemical properties, they do not explicitly capture the electronic degrees of freedom of a molecule…
We explain how the kind of ``parallel transport'' of a wavefunction used in discussing the Berry or Geometrical phase induces the conventional parallel transport of certain real vectors. These real vectors are associated with operators whose commutators yield diagonal operators; or in Lie algebras those operators whose…
We construct from first principles the operator 'A-hat' that annihilates the partition functions (or wavefunctions) of three-dimensional Chern-Simons theory with gauge groups SU(2), SL(2,R), or SL(2,C) on a knot complement M. The operator 'A-hat' is a quantization of the knot complement's classical A-polynomial A(l,m).…
Canonical quantization of abelian BF-type topological field theory coupled to extended sources on generic d-dimensional manifolds and with curved line bundles is studied. Sheaf cohomology is used to construct the appropriate topological extension of the action and the topological flux quantization conditions, in terms …
New quantum integrals discovered for a spin chain model.
Optimizes quantum channel mapping between Hilbert spaces.
Deep neural network predicts molecular wave functions in minimal basis.
Lichnerowicz's algebra of differential geometric operators acting on symmetric tensors can be obtained from generalized geodesic motion of an observer carrying a complex tangent vector. This relation is based upon quantizing the classical evolution equations, and identifying wavefunctions with sections of the symmetric…
We show that holographic renormalization of relativistic gravity in asymptotically Lifshitz spacetimes naturally reproduces the structure of gravity with anisotropic scaling: The holographic counterterms induced near anisotropic infinity take the form of the action for gravity at a Lifshitz point, with the appropriate …
The most general gauge-invariant marginal deformation of four-dimensional abelian BF-type topological field theory is studied. It is shown that the deformed quantum field theory is topological and that its observables compute, in addition to the usual linking numbers, smooth intersection indices of immersed surfaces wh…
The disbalance of Supply and Demand is typically considered as the driving force of the markets. However, the measurement or estimation of Supply and Demand at price different from the execution price is not possible even after the transaction. An approach in which Supply and Demand are always matched, but the rate $I=…
Deep QMC methods use neural networks to solve quantum chemistry problems.
New dataset DFT for drug-like molecules benchmarks neural network potentials.
Quantum computers can simulate flow models efficiently.
In this paper we show how to place Michael Berry's discovery of knotted zeros in the quantum states of hydrogen in the context of general knot theory and in the context of our formulations for quantum knots. Berry gave a time independent wave function for hydrogen, as a map from three space to the complex plane and suc…
Deep QMC ansatzes improve variational QMC accuracy.
MPSTime uses matrix-product states for efficient time-series ML.