Jan-Erik

Publication date: April 2020

Source: Computer Physics Communications, Volume 249

Author(s): Dimitar Pashov, Swagata Acharya, Walter R.L. Lambrecht, Jerome Jackson, Kirill D. Belashchenko, Athanasios Chantis, Francois Jamet, Mark van Schilfgaarde

Publication date: June 2020

Source: Computer Physics Communications, Volume 251

Author(s): Uthpala Herath, Pedram Tavadze, Xu He, Eric Bousquet, Sobhit Singh, Francisco Muñoz, Aldo H. Romero

Publication date: March 2020

Source: Computer Physics Communications, Volume 248

Author(s): G.A. Worth

In the last part of our essay, we outline a future of consilience, with a role both for fact‐seekers, and for searchers for understanding. We begin by looking at the surroundings of theory and simulation, their environment in fact shaped by experiment, especially in Chemistry. Experimenters ask questions both conceptual and numerical, and so bring the communities together. Two case studies show what brings the theoretician joy in this playground, and two more detailed ones make it in detail clear that computation/simulation is anyway deeply intertwined with theory‐building in what we do. From a definition of science we try to foresee how simulation and theory will interact in the AI‐dominated future ‐‐ Chemistry’s streak of creation provides in that conjoined future a link to Art, and a passage to a renewed vision of the sacred in science.

In the second part of this essay, we leave philosophy, simply describing Roald’s being trashed by simulation. This leads us to a general sketch of artificial intelligence (AI), Searle’s Chinese room, and Strevens’ account of what a go‐playing program knows. Back to our terrain ‐‐ we ask “Quantum Chemistry, † ca. 2020?” Then move to examples of Big Data, machine learning and neural networks in action, first in chemistry and then affecting social matters. trivial to scary. We argue that moral decisions are hardly to be left to a computer. And that causes are so much deeper than correlations.

There is a wave breaking over us —a wave of simulation and artificial intelligence. In three reflective Essays we make a case for true understanding, for scientific story‐telling, as well as a role for pleasure and the emotions within science in general and quantum chemistry in particular.

Abstract

We begin our tripartite Essay with a triangle of understanding, theory and simulation. Sketching the intimate tie between explanation and teaching, we also point to the emotional impact of understanding. As we trace the development of theory in chemistry, Dirac's characterization of what is known and what is needed for theoretical chemistry comes up, as does the role of prediction, and Thom's phrase “To predict is not to explain.” We give a typology of models, and then describe, no doubt inadequately, machine learning and neural networks. In the second part, we leave philosophy, beginning by describing Roald's being beaten by simulation. This leads us to artificial intelligence (AI), Searle's Chinese room, and Strevens’ account of what a go‐playing program knows. Back to our terrain—we ask “Quantum Chemistry, † ca. 2020?” Then move to examples of AI affecting social matters, ranging from trivial to scary. We argue that moral decisions are hardly to be left to a computer. At this point, we try to pull the reader up, giving the opposing view of an optimistic, limitless future a voice. But we don't do justice to that view—how could we? We return to questioning the ascetic dimension of scientists, their romance with black boxes. Onward: In the 3rd part of this Essay, we work our way up from pessimism. We trace (another triangle!) the special interests of experimentalists, who want the theory we love, and reliable numbers as well. We detail in our own science instances where theory gave us real joy. Two more examples‐on magnetic coupling in inorganic diradicals, and the way to think about alkali metal halides, show us the way to integrate simulation with theory. Back and forth is how it should be—between painfully‐obtained, intriguing numbers, begging for interpretation, in turn requiring new concepts, new models, new theoretically grounded tools of computation. Through such iterations understanding is formed. As our tripartite Essay ends, we outline a future of consilience, with a role both for fact‐seekers, and searchers for understanding. Chemistry's streak of creation provides in that conjoined future a passage to art and to perceiving, as we argue we must, the sacred in science.

Publication date: 15 November 2019

Source: Computational and Theoretical Chemistry, Volume 1168

Author(s): Ádám Ganyecz, Pál D. Mezei, Mihály Kállay

Graphical abstract

Publication date: March 2020

Source: Computer Physics Communications, Volume 248

Author(s): Ruben Van de Vijver, Judit Zádor

Publication date: February 2020

Source: Computer Physics Communications, Volume 247

Author(s): Jonathan Lym, Gerhard R. Wittreich, Dionisios G. Vlachos

Abstract

Publication date: Available online 6 March 2019

Source: Computer Physics Communications

Author(s): Meisam Farzalipour Tabriz, Bálint Aradi, Thomas Frauenheim, Peter Deák

Abstract

Publication date: March 2019

Source: Computer Physics Communications, Volume 236

Author(s): Venkat Kapil, Mariana Rossi, Ondrej Marsalek, Riccardo Petraglia, Yair Litman, Thomas Spura, Bingqing Cheng, Alice Cuzzocrea, Robert H. Meißner, David M. Wilkins, Benjamin A. Helfrecht, Przemysław Juda, Sébastien P. Bienvenue, Wei Fang, Jan Kessler, Igor Poltavsky, Steven Vandenbrande, Jelle Wieme, Clemence Corminboeuf, Thomas D. Kühne

Abstract

Reimagining of Schrödinger’s cat breaks quantum mechanics — and stumps physicists

Reimagining of Schrödinger’s cat breaks quantum mechanics — and stumps physicists, Published online: 18 September 2018; doi:10.1038/d41586-018-06749-8