Quantum Computing R&D collaboration Shell - Vrije Universiteit Amsterdam - Leiden University

The focus is on the development of the algorithms and programs that can run quantum computing technology

05/18/2020 | 4:14 PM

Quantum computing is a technology, where the often unintuitive characteristics of quantum mechanics merge with information theory to solve certain specialized computational problems very differently, and possibly much faster, than on computers available today. Computational Chemistry is one of those problems. It is of great interest to Shell’s fuel retail, chemicals, catalysis and New Energies businesses. Quantum computers of the scale needed for solving complex challenges do not yet exist. That is why Shell has entered a 5-year collaboration with VU Amsterdam and Leiden University to progress this field, and to discover how to use them across Shell’s businesses.

Un­der­stand­ing what elec­trons re­ally do
Quan­tum com­put­ers are still ex­tremely dif­fi­cult to build, op­er­ate and pro­gram. Thou­sands of sci­en­tists and en­gi­neers across the world, in­clud­ing many in the Nether­lands (a lead­ing na­tion in quan­tum com­put­ing tech­nol­ogy), work to build them. In­creased focus is now also being placed on the de­vel­op­ment of the al­go­rithms and pro­grams that can run on them. This topic is the focus of the Shell col­lab­o­ra­tion with Lei­den and VU. ‘As athe­o­ret­i­cal chemist I am eagerto adopt quan­tum com­put­ing’, says Lucas Viss­cher, VU pro­fes­sor The­o­ret­i­cal Chem­istry, ‘as this pro­vides a unique op­por­tu­nity to un­der­stand what elec­trons re­ally do in the key re­ac­tionsof na­ture.’

Su­per­po­si­tion
Com­put­ers per­form cal­cu­la­tions using ‘clas­si­cal’ bits: elec­tron­i­cally-coded ones and ze­roes. A quan­tum com­puter is a dif­fer­ent beast. Founded on the laws of quan­tum me­chan­ics, its basic unit of in­for­ma­tion can be ei­ther 1 or 0, or in a su­per­po­si­tion of both at the same time. This un­usual fea­ture al­lows for mul­ti­ple cal­cu­la­tions to be per­formed in par­al­lel. Math­e­mati­cians and physi­cists in the 1980s and 1990s showed that this prin­ci­ple can be used to dra­mat­i­cally re­duce the com­pu­ta­tional ef­fort for cer­tain types of cal­cu­la­tions, re­sult­ing in what is called a “quan­tum speedup” over reg­u­lar com­put­ers.

Mol­e­cules speak quan­tum
Quan­tum com­put­ing has the po­ten­tial to sim­u­late chem­i­cal in­ter­ac­tions at a speed and scale fun­da­men­tally ex­ceed­ing what is pos­si­ble today. Mol­e­cules are quan­tum me­chan­i­cal sys­tems and solv­ing the un­der­ly­ing equa­tions is im­pos­si­ble on today’s su­per­com­put­ers for even small mol­e­cules with­out crude ap­prox­i­ma­tions. Quan­tum com­put­ing will be a crit­i­cal en­abler to sim­u­late com­plex chem­i­cal sys­tems at in­dus­trial scale, such as catal­y­sis in petro­chem­i­cal op­er­a­tions, or pho­to­catal­y­sis for cap­tur­ing and stor­ing solar en­ergy.