Publication

Efficient Treatment of Correlation Energies at the Basis-Set Limit by Monte Carlo Summation of Continuum States

Related publications (31)

Optimal radial basis for density-based atomic representations

Félix Benedito Clément Musil, Michele Ceriotti, Alexander Jan Goscinski, Jigyasa Nigam, Sergey Pozdnyakov

The input of almost every machine learning algorithm targeting the properties of matter at the atomic scale involves a transformation of the list of Cartesian atomic coordinates into a more symmetric representation. Many of the most popular representations ...

2021

Visual Focus of Attention Estimation in 3D Scene with an Arbitrary Number of Targets

Jean-Marc Odobez, Rémy Alain Siegfried

Visual Focus of Attention (VFOA) estimation in conversation is challenging as it relies on difficult to estimate information (gaze) combined with scene features like target positions and other contextual information (speaking status) allowing to disambigua ...

IEEE COMPUTER SOC2021

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

Global bifurcation at isolated singular points of the Hadamard derivative

Charles Stuart

Consider F is an element of C(RxX,Y) such that F(lambda, 0) = 0 for all lambda is an element of R, where X and Y are Banach spaces. Bifurcation from the line Rx{0} of trivial solutions is investigated in cases where F(lambda, center dot ) need not be Frech ...

2021

Masksembles for Uncertainty Estimation

Pascal Fua, Timur Bagautdinov, Pierre Bruno Baqué, Nikita Durasov

Deep neural networks have amply demonstrated their prowess but estimating the reliability of their predictions remains challenging. Deep Ensembles are widely considered as being one of the best methods for generating uncertainty estimates but are very expe ...

2021

Fourier Interpolation From Spheres

Martin Peter Stoller

In every dimension d >= 2, we give an explicit formula that expresses the values of any Schwartz function on R-d only in terms of its restrictions, and the restrictions of its Fourier transform, to all origin-centered spheres whose radius is the square roo ...

2021

Invariant Integrals on Topological Groups and Applications

Vasco Schiavo

We study a fixed point property for linear actions of discrete groups on weakly complete convex proper cones in locally convex topological vector spaces. We search to understand the class of discrete groups which enjoys this property and we try to generali ...

EPFL2021

The ONETEP linear-scaling density functional theory program

Edward Baxter Linscott

We present an overview of the onetep program for linear-scaling density functional theory (DFT) calculations with large basis set (plane-wave) accuracy on parallel computers. The DFT energy is computed from the density matrix, which is constructed from spa ...

AMER INST PHYSICS2020

Numerical methods for structural anomaly detection using model order reduction and data-driven techniques

Caterina Bigoni

The objective of this thesis is to provide a mathematical and computational framework for the proactive maintenance of complex systems with a particular application to structural health monitoring (SHM). SHM techniques rely primarily on sensor responses to ...

EPFL2020

New Results in Integer and Lattice Programming

Christoph Hunkenschröder

An integer program (IP) is a problem of the form

\min \{f(x) : \, Ax = b, \ l \leq x \leq u, \ x \in \Z^n\}

, where

A \in \Z^{m \times n}

b \in \Z^m

l,u \in \Z^n

, and

f: \Z^n \rightarrow \Z

is a separable convex objective function. The problem o ...

EPFL2020

From a week to less than a day: Speedup and scaling of coordinate-scaled exact exchange calculations in plane waves

Ursula Röthlisberger, Martin Peter Bircher

Exact exchange is a primordial ingredient in Kohn–Sham Density Functional Theory based Molecular Dynamics (MD) simulations whenever thermodynamic properties, kinetics, barrier heights or excitation energies have to be predicted with high accuracy. However, ...

2020

Related publications (31)

\min \{f(x) : \, Ax = b, \ l \leq x \leq u, \ x \in \Z^n\}

, where

A \in \Z^{m \times n}

b \in \Z^m

l,u \in \Z^n

, and

f: \Z^n \rightarrow \Z

is a separable convex objective function. The problem o ...

EPFL2020

From a week to less than a day: Speedup and scaling of coordinate-scaled exact exchange calculations in plane waves

Ursula Röthlisberger, Martin Peter Bircher

2020