{"id":15,"date":"2017-06-14T16:19:58","date_gmt":"2017-06-14T20:19:58","guid":{"rendered":"https:\/\/research.cbc.osu.edu\/sokolov.8\/?page_id=15"},"modified":"2019-02-20T22:49:03","modified_gmt":"2019-02-21T03:49:03","slug":"research","status":"publish","type":"page","link":"https:\/\/research.cbc.osu.edu\/sokolov.8\/research\/","title":{"rendered":"Research"},"content":{"rendered":"<h4 style=\"text-align: center;\" >Accurate Quantum Chemistry in Many Electronic States<\/h4>\n<p><img decoding=\"async\" class=\"aligncenter wp-image-131\" src=\"https:\/\/research.cbc.osu.edu\/sokolov.8\/wp-content\/uploads\/2019\/02\/excited_state-1.png\" alt=\"\" width=\"700\"\/><\/p>\n<p style=\"text-align: justify;\">Research in our group aims to develop new theoretical methods for the simulations of <strong>light-induced and non-equilibrium processes<\/strong> in chemical systems with <strong>complex electronic structure<\/strong>. Our specific focus is the development of first-principles electronic structure approaches that can efficiently describe <strong>electron correlation effects<\/strong> and <strong>charge\/energy transfer<\/strong> in many (10&#8217;s or even 100&#8217;s) electronic states.<\/p>\n<hr style=\"margin: 0 0 0em;\">\n<h4 style=\"text-align: center;\">Reliable Theories for Spectroscopic Properties of Strongly Correlated Systems<\/h4>\n<p><img decoding=\"async\" class=\"aligncenter wp-image-131\" src=\"https:\/\/research.cbc.osu.edu\/sokolov.8\/wp-content\/uploads\/2019\/02\/mr_adc.png\" alt=\"\" width=\"650\"\/><\/p>\n<p style=\"text-align: justify;\">Our group is developing new theoretical approaches that can reliably simulate spectroscopic properties of strongly correlated systems. <strong>Strong electron correlation<\/strong> originates due to significant mixing of degenerate (or near-degenerate) electronic configurations and is very common in chemistry. We are working on the development of methods that can reliably describe effects of strong correlation, provide direct access to important <strong>spectroscopic properties<\/strong>, and, yet, are <strong>computationally affordable<\/strong> in large systems (such as transition metal compounds).<\/p>\n<hr style=\"margin: 0 0 0em;\">\n<h4 style=\"text-align: center;\">Methods for X-ray Spectroscopies and High-Energy Processes<\/h4>\n<p><img decoding=\"async\" class=\"aligncenter wp-image-131\" src=\"https:\/\/research.cbc.osu.edu\/sokolov.8\/wp-content\/uploads\/2019\/02\/x_ray.png\" alt=\"\" width=\"700\"\/><\/p>\n<p style=\"text-align: justify;\">Computations of <strong>core-level excitations<\/strong> are very challenging as they require simulating excited states selectively in the high-energy spectral region and a balanced treatment of <strong>electron correlation, orbital relaxation,<\/strong> and <strong>relativistic effects,<\/strong> often combined with <strong>large uncontracted basis sets.<\/strong> We are developing new techniques that incorporate accurate description of electron correlation into efficient simulations of X-ray spectra.<\/p>\n<hr style=\"margin: 0 0 0em;\">\n<h4 style=\"text-align: center;\">Quantum Chemistry Software Development<\/h4>\n<p><img decoding=\"async\" class=\"aligncenter wp-image-131\" src=\"https:\/\/research.cbc.osu.edu\/sokolov.8\/wp-content\/uploads\/2019\/02\/prism.png\" alt=\"\" width=\"700\"\/><\/p>\n<p style=\"text-align: justify;\">All methods developed in our group are implemented in <strong>Prism<\/strong>, a standalone open-source Python program for <strong>excited-state and spectroscopic simulations<\/strong> of molecules. Prism is interfaced with popular quantum chemistry packages, such as Psi4 and Pyscf.<\/p>\n<p><!--\n\n\n<hr style=\"margin: 0 0 0em;\">\n\n\n<h4 style=\"text-align: center;\" >Nonadiabatic Dynamics in Photocatalytic Systems<\/h4>\n\n\n\n\n<p style=\"text-align: justify;\">While many photochemical reactions require ultraviolet radiation, there is a growing interest in exploiting visible light in chemical synthesis. Recent advances in photoredox catalysis have led to the development of new photocatalyzed reactions that produce complex organic compounds under visible-light irradiation. These photocatalyzed transformations are initiated by the absorption of light by a catalyst (typically, a transition metal complex), followed by the transfer of energy or electrons between the catalyst and a substrate. Our group aims to develop methodology that will be able to simulate electronic structure, nuclear dynamics, and electron transfer in a photocatalytic system from first-principles. This requires finding efficient ways to describe electronic structure, dynamics of the nuclei and electrons, as well as nonadiabatic effects due to the coupling of the nuclear and electronic motion. A popular approach to nonadiabatic dynamics is to use semiclassical methods that describe nuclear motion with classical mechanics and simulate nonadiabatic effects as stochastic transitions between potential energy surfaces. In these simulations, the key bottleneck, which currently prohibits the application of semiclassical methods to photocatalytic systems, is the computation of potential energy surfaces that must be performed many (100's to 1000's) times along the molecular dynamics trajectories. Our group will develop new approaches that can very efficiently compute potential energy surfaces by compressing electronic structure information from accurate first-principles simulations. We plan to use these approaches to investigate nonadiabatic dynamics in photocatalytic systems.<\/p>\n\n\n\n\n<hr style=\"margin: 0 0 0em;\">\n\n\n<h4 style=\"text-align: center;\" >Non-equilibrium Electron Transport in Correlated Systems<\/h4>\n\n\n\n\n<p style=\"text-align: justify;\">Accurate simulation of the non-equilibrium electron dynamics in molecular systems is of fundamental importance and has many potential applications in the design of molecular electronic devices. Conducting molecular systems offer significant advantages on cost, scalability, component density, and power consumption criteria. However, at the fundamental level, the non-equilibrium dynamics of electrons in molecular systems remains to be poorly understood. Our group aims to develop new theoretical approaches that will enable accurate fully atomistic simulations of electron transport in molecular systems with first-principles quantum-mechanical methods. Using these new approaches, we will be able to investigate mechanisms and kinetics of electron transport in molecules where electron correlation is very important and predict properties of novel types of molecular electronic devices directly from computation.<\/p>\n\n\n--><\/p>\n","protected":false},"excerpt":{"rendered":"<p>Accurate Quantum Chemistry in Many Electronic States Research in our group aims to develop new theoretical methods for the simulations of light-induced and non-equilibrium processes in chemical systems with complex electronic structure. Our specific focus is the development of first-principles electronic structure approaches that can efficiently describe electron correlation effects and charge\/energy transfer in many &hellip; <\/p>\n<p class=\"link-more\"><a href=\"https:\/\/research.cbc.osu.edu\/sokolov.8\/research\/\" class=\"more-link\">Continue reading<span class=\"screen-reader-text\"> &#8220;Research&#8221;<\/span><\/a><\/p>\n","protected":false},"author":3,"featured_media":0,"parent":0,"menu_order":0,"comment_status":"closed","ping_status":"closed","template":"","meta":{"om_disable_all_campaigns":false,"_monsterinsights_skip_tracking":false,"_monsterinsights_sitenote_active":false,"_monsterinsights_sitenote_note":"","_monsterinsights_sitenote_category":0,"jetpack_post_was_ever_published":false,"footnotes":""},"class_list":["post-15","page","type-page","status-publish","hentry"],"aioseo_notices":[],"jetpack_sharing_enabled":true,"jetpack_shortlink":"https:\/\/wp.me\/P8QB2C-f","_links":{"self":[{"href":"https:\/\/research.cbc.osu.edu\/sokolov.8\/wp-json\/wp\/v2\/pages\/15","targetHints":{"allow":["GET"]}}],"collection":[{"href":"https:\/\/research.cbc.osu.edu\/sokolov.8\/wp-json\/wp\/v2\/pages"}],"about":[{"href":"https:\/\/research.cbc.osu.edu\/sokolov.8\/wp-json\/wp\/v2\/types\/page"}],"author":[{"embeddable":true,"href":"https:\/\/research.cbc.osu.edu\/sokolov.8\/wp-json\/wp\/v2\/users\/3"}],"replies":[{"embeddable":true,"href":"https:\/\/research.cbc.osu.edu\/sokolov.8\/wp-json\/wp\/v2\/comments?post=15"}],"version-history":[{"count":53,"href":"https:\/\/research.cbc.osu.edu\/sokolov.8\/wp-json\/wp\/v2\/pages\/15\/revisions"}],"predecessor-version":[{"id":677,"href":"https:\/\/research.cbc.osu.edu\/sokolov.8\/wp-json\/wp\/v2\/pages\/15\/revisions\/677"}],"wp:attachment":[{"href":"https:\/\/research.cbc.osu.edu\/sokolov.8\/wp-json\/wp\/v2\/media?parent=15"}],"curies":[{"name":"wp","href":"https:\/\/api.w.org\/{rel}","templated":true}]}}