Mario Fernández-Pendás

BCMaterials

Bld. Martina Casiano, 3rd. Floor

UPV/EHU Science Park, Barrio Sarriena s/n

48940 Leioa, Basque Country

WORK IN PROGRESS - THIS PAGE WILL BE RELEASED SOON

I am mainly interested in the development of enhanced sampling techniques and numerical methods applied to the field of molecular simulation. I have worked with several techniques that range from Hybrid Monte Carlo methods and numerical integrators to Markov State Models or free energy calculations. I contribute both in the theoretical formulation of the methods and the practical implementation in different software packages aiming at running at high performance computers.

Currently, I am working on the development of machine learning force fields in the group of Ivan Infante at the BCMaterials (Bilbao, Basque Country).

news

Feb 18, 2024	Participation in the MATSUS conference in Barcelona
Feb 16, 2024	Launching of this personal web page!
Nov 07, 2015	A long announcement with details

selected publications

PhysRev

Can Quantum-Mechanical Description of Physical Reality Be Considered Complete?

A. Einstein , B. Podolsky, and N. Rosen

Phys. Rev., May 1935

Abs HTML PDF

In a complete theory there is an element corresponding to each element of reality. A sufficient condition for the reality of a physical quantity is the possibility of predicting it with certainty, without disturbing the system. In quantum mechanics in the case of two physical quantities described by non-commuting operators, the knowledge of one precludes the knowledge of the other. Then either (1) the description of reality given by the wave function in quantum mechanics is not complete or (2) these two quantities cannot have simultaneous reality. Consideration of the problem of making predictions concerning a system on the basis of measurements made on another system that had previously interacted with it leads to the result that if (1) is false then (2) is also false. One is thus led to conclude that the description of reality as given by a wave function is not complete.