Density matrix

Formal sciences
Theoretical computer science
Theory of computation
Quantum computing

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Efficient implementation of atom-density representations

Michele Ceriotti, Guillaume André Jean Fraux, Till Junge, Félix Benedito Clément Musil, Michael John Willatt, Max David Veit, Alexander Jan Goscinski

Physically motivated and mathematically robust atom-centered representations of molecular structures are key to the success of modern atomistic machine learning. They lie at the foundation of a wide range of methods to predict the properties of both materi ...

2021

Virtual Capacitor Concept for Computationally Efficient and Flexible Real-Time MMC Model

Drazen Dujic, Stefan Milovanovic, Min Luo

This paper demonstrates the splitting of the modular multilevel converter real-time simulation model into several independent parts through the use of the virtual capacitor concept. As a result, the number of state-space matrices the real-time solver needs ...

2021

Sparsely Observed Functional Time Series: Theory and Applications

Tomas Rubin

Functional time series is a temporally ordered sequence of not necessarily independent random curves. While the statistical analysis of such data has been traditionally carried out under the assumption of completely observed functional data, it may well ha ...

EPFL2021

Classical variational simulation of the Quantum Approximate Optimization Algorithm

Giuseppe Carleo

A key open question in quantum computing is whether quantum algorithms can potentially offer a significant advantage over classical algorithms for tasks of practical interest. Understanding the limits of classical computing in simulating quantum systems is ...

2021

A quantum algorithm for the direct estimation of the steady state of open quantum systems

Vincenzo Savona, Nathan Ramusat

Simulating the dynamics and the non-equilibrium steady state of an open quantum system are hard computational tasks on conventional computers. For the simulation of the time evolution, several efficient quantum algorithms have recently been developed. Howe ...

2021

Quantum Monte Carlo approach to the non-equilibrium steady state of open quantum systems

Alexandra Nagy

Many-body open quantum systems are exposed to an essentially uncontrollable environment that acts as a source of decoherence and dissipation. As the exact treatment of such models is generally unfeasible, it is favourable to formulate an approximate descri ...

EPFL2020

Sparsely observed functional time series: estimation and prediction

Victor Panaretos, Tomas Rubin

Functional time series analysis, whether based on time or frequency domain methodology, has traditionally been carried out under the assumption of complete observation of the constituent series of curves, assumed stationary. Nevertheless, as is often the c ...

INST MATHEMATICAL STATISTICS2020

Frequency domain theory for functional time series: Variance decomposition and an invariance principle

Neda Mohammadi Jouzdani

This paper is concerned with frequency domain theory for functional time series, which are temporally dependent sequences of functions in a Hilbert space. We consider a variance decomposition, which is more suitable for such a data structure than the varia ...

INT STATISTICAL INST2020

Momentum space CFT correlators for Hamiltonian truncation

Matthew Thomas Walters

We consider Lorentzian CFT Wightman functions in momentum space. In particular, we derive a set of reference formulas for computing two- and three-point functions, restricting our attention to three-point functions where the middle operator (corresponding ...

Springer Nature2020

Imaging of transition charge densities involving carbon core excitations by all X-ray sum-frequency generation

Jérémy Raymond Jean Maurice Rouxel

X-ray diffraction signals from the time-evolving molecular charge density induced by selective core excitation of chemically inequivalent carbon atoms are calculated. A narrowband X-ray pulse selectively excites the carbon K-edge of the -CH3 or -CH2F group ...

ROYAL SOC2019

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